CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-323.359131
Energy at 298.15K
HF Energy	-323.359131
Nuclear repulsion energy	231.473429

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3023	27.77
2	A'	2978	2951	38.24
3	A'	2969	2942	18.30
4	A'	2948	2922	25.57
5	A'	1722	1707	290.77
6	A'	1467	1453	13.68
7	A'	1454	1441	0.96
8	A'	1444	1431	2.97
9	A'	1367	1355	8.81
10	A'	1357	1345	12.99
11	A'	1284	1272	8.82
12	A'	1124	1114	2.46
13	A'	1039	1029	8.87
14	A'	1014	1005	15.94
15	A'	902	894	53.51
16	A'	770	763	304.70
17	A'	583	578	120.97
18	A'	354	351	1.13
19	A'	331	328	9.86
20	A'	147	145	0.31
21	A"	3040	3012	61.07
22	A"	3015	2988	7.96
23	A"	2989	2962	11.79
24	A"	1454	1441	8.94
25	A"	1277	1265	0.02
26	A"	1222	1211	0.25
27	A"	1138	1128	0.51
28	A"	866	859	1.28
29	A"	742	735	3.02
30	A"	234	232	0.01
31	A"	211	209	0.96
32	A"	94	93	1.11
33	A"	75i	74i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 22256.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 22053.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**

A	B	C
0.70759	0.04411	0.04253

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.883	2.274	0.000
C2	-1.508	0.788	0.000
C3	0.000	0.580	0.000
O4	0.246	-0.845	0.000
N5	1.700	-1.097	0.000
O6	1.921	-2.253	0.000
H7	-2.975	2.404	0.000
H8	-1.486	2.789	0.889
H9	-1.486	2.789	-0.889
H10	-1.934	0.286	-0.884
H11	-1.934	0.286	0.884
H12	0.461	1.032	0.895
H13	0.461	1.032	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5321	2.5325	3.7764	4.9199	5.9129	1.0996	1.1018	1.1018	2.1763	2.1763	2.7995	2.7995
C2	1.5321		1.5226	2.3971	3.7218	4.5835	2.1820	2.1898	2.1898	1.1024	1.1024	2.1772	2.1772
C3	2.5325	1.5226		1.4464	2.3887	3.4231	3.4894	2.8070	2.8070	2.1468	2.1468	1.1040	1.1040
O4	3.7764	2.3971	1.4464		1.4760	2.1879	4.5751	4.1231	4.1231	2.6104	2.6104	2.0913	2.0913
N5	4.9199	3.7218	2.3887	1.4760		1.1767	5.8410	5.1039	5.1039	3.9880	3.9880	2.6218	2.6218
O6	5.9129	4.5835	3.4231	2.1879	1.1767		6.7569	6.1501	6.1501	4.6997	4.6997	3.7052	3.7052
H7	1.0996	2.1820	3.4894	4.5751	5.8410	6.7569		1.7764	1.7764	2.5202	2.5202	3.8064	3.8064
H8	1.1018	2.1898	2.8070	4.1231	5.1039	6.1501	1.7764		1.7786	3.1004	2.5432	2.6225	3.1721
H9	1.1018	2.1898	2.8070	4.1231	5.1039	6.1501	1.7764	1.7786		2.5432	3.1004	3.1721	2.6225
H10	2.1763	1.1024	2.1468	2.6104	3.9880	4.6997	2.5202	3.1004	2.5432		1.7680	3.0758	2.5090
H11	2.1763	1.1024	2.1468	2.6104	3.9880	4.6997	2.5202	2.5432	3.1004	1.7680		2.5090	3.0758
H12	2.7995	2.1772	1.1040	2.0913	2.6218	3.7052	3.8064	2.6225	3.1721	3.0758	2.5090		1.7905
H13	2.7995	2.1772	1.1040	2.0913	2.6218	3.7052	3.8064	3.1721	2.6225	2.5090	3.0758	1.7905

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.009	C1	C2	H10	110.336
C1	C2	H11	110.336	C2	C1	H7	110.949
C2	C1	H8	111.439	C2	C1	H9	111.439
C2	C3	O4	107.657	C2	C3	H12	110.966
C2	C3	H13	110.966	C3	C2	H10	108.681
C3	C2	H11	108.681	C3	O4	N5	109.639
O4	C3	H12	109.433	O4	C3	H13	109.433
O4	N5	O6	110.629	H7	C1	H8	107.594
H7	C1	H9	107.594	H8	C1	H9	107.635
H10	C2	H11	106.628	H12	C3	H13	108.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	C	-0.292
3	C	-0.020
4	O	-0.277
5	N	0.167
6	O	-0.134
7	H	0.132
8	H	0.123
9	H	0.123
10	H	0.139
11	H	0.139
12	H	0.124
13	H	0.124

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.043	2.117	0.000	2.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.463	0.875	0.000
y	0.875	-39.250	0.000
z	0.000	0.000	-35.081

Traceless
	x	y	z
x	-0.297	0.875	0.000
y	0.875	-2.978	0.000
z	0.000	0.000	3.276

Polar
3z²-r²	6.551
x²-y²	1.787
xy	0.875
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.975	-2.565	0.000
y	-2.565	9.300	0.000
z	0.000	0.000	5.917

<r²> (average value of r²) Å²

<r²>	249.520
(<r²>)^1/2	15.796

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-323.361932
Energy at 298.15K	-323.370726
HF Energy	-323.361932
Nuclear repulsion energy	238.516114

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3024	25.96
2	A	3042	3015	37.92
3	A	3010	2982	28.77
4	A	3000	2973	16.35
5	A	2971	2944	23.70
6	A	2965	2938	21.20
7	A	2948	2921	27.49
8	A	1735	1719	311.14
9	A	1458	1445	7.81
10	A	1450	1437	9.77
11	A	1429	1416	1.67
12	A	1427	1414	5.77
13	A	1365	1352	7.65
14	A	1340	1328	9.61
15	A	1328	1316	3.34
16	A	1259	1248	1.79
17	A	1244	1233	6.47
18	A	1140	1130	3.79
19	A	1079	1069	3.20
20	A	1048	1039	16.27
21	A	968	960	10.83
22	A	898	890	33.68
23	A	856	849	3.76
24	A	782	775	141.65
25	A	732	725	126.75
26	A	536	531	70.90
27	A	417	413	36.91
28	A	357	354	0.85
29	A	274	271	2.14
30	A	235	233	1.15
31	A	182	181	0.47
32	A	104	104	0.95
33	A	60	60	0.11

Unscaled Zero Point Vibrational Energy (zpe) 22345.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 22142.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**

A	B	C
0.25034	0.06599	0.05685

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.211	-0.928	0.181
C2	-1.779	0.459	-0.311
C3	-0.421	0.898	0.223
O4	0.574	-0.023	-0.296
N5	1.820	0.205	0.315
O6	2.614	-0.556	-0.141
H7	-3.197	-1.200	-0.221
H8	-2.276	-0.956	1.281
H9	-1.490	-1.696	-0.134
H10	-1.748	0.481	-1.412
H11	-2.515	1.220	-0.000
H12	-0.163	1.916	-0.110
H13	-0.391	0.866	1.325

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5338	2.5573	2.9671	4.1886	4.8493	1.0997	1.1015	1.0989	2.1772	2.1768	3.5165	2.7997
C2	1.5338		1.5236	2.4021	3.6611	4.5113	2.1848	2.1864	2.1813	1.1022	1.1031	2.1847	2.1833
C3	2.5573	1.5236		1.4525	2.3472	3.3849	3.5083	2.8278	2.8286	2.1466	2.1302	1.1015	1.1024
O4	2.9671	2.4021	1.4525		1.4057	2.1133	3.9518	3.3886	2.6624	2.6252	3.3432	2.0833	2.0857
N5	4.1886	3.6611	2.3472	1.4057		1.1910	5.2375	4.3653	3.8434	3.9729	4.4629	2.6533	2.5183
O6	4.8493	4.5113	3.3849	2.1133	1.1910		5.8471	5.1082	4.2594	4.6595	5.4292	3.7182	3.6331
H7	1.0997	2.1848	3.5083	3.9518	5.2375	5.8471		1.7783	1.7795	2.5197	2.5239	4.3507	3.8125
H8	1.1015	2.1864	2.8278	3.3886	4.3653	5.1082	1.7783		1.7795	3.0976	2.5358	3.8268	2.6221
H9	1.0989	2.1813	2.8286	2.6624	3.8434	4.2594	1.7795	1.7795		2.5379	3.0933	3.8482	3.1466
H10	2.1772	1.1022	2.1466	2.6252	3.9729	4.6595	2.5197	3.0976	2.5379		1.7682	2.5029	3.0789
H11	2.1768	1.1031	2.1302	3.3432	4.4629	5.4292	2.5239	2.5358	3.0933	1.7682		2.4550	2.5286
H12	3.5165	2.1847	1.1015	2.0833	2.6533	3.7182	4.3507	3.8268	3.8482	2.5029	2.4550		1.7922
H13	2.7997	2.1833	1.1024	2.0857	2.5183	3.6331	3.8125	2.6221	3.1466	3.0789	2.5286	1.7922

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.532	C1	C2	H10	110.301
C1	C2	H11	110.214	C2	C1	H7	111.046
C2	C1	H8	111.068	C2	C1	H9	110.813
C2	C3	O4	107.610	C2	C3	H12	111.652
C2	C3	H13	111.480	C3	C2	H10	108.610
C3	C2	H11	107.304	C3	O4	N5	110.397
O4	C3	H12	108.530	O4	C3	H13	108.662
O4	N5	O6	108.664	H7	C1	H8	107.773
H7	C1	H9	108.067	H8	C1	H9	107.938
H10	C2	H11	106.602	H12	C3	H13	108.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	-0.269
3	C	-0.062
4	O	-0.261
5	N	0.163
6	O	-0.127
7	H	0.127
8	H	0.121
9	H	0.128
10	H	0.138
11	H	0.127
12	H	0.138
13	H	0.121

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.899	-0.638	0.724	2.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.855	0.133	-0.640
y	0.133	-35.246	-0.796
z	-0.640	-0.796	-37.325

Traceless
	x	y	z
x	-1.569	0.133	-0.640
y	0.133	2.344	-0.796
z	-0.640	-0.796	-0.774

Polar
3z²-r²	-1.548
x²-y²	-2.609
xy	0.133
xz	-0.640
yz	-0.796

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.217	-1.269	-0.065
y	-1.269	7.352	-0.020
z	-0.065	-0.020	6.373

<r²> (average value of r²) Å²

<r²>	198.978
(<r²>)^1/2	14.106

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)