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/6-31+G**

	hartrees
Energy at 0K	-323.295418
Energy at 298.15K
HF Energy	-323.295418
Nuclear repulsion energy	231.354286

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3031	24.56
2	A'	2989	2955	37.91
3	A'	2978	2944	24.89
4	A'	2970	2936	16.67
5	A'	1693	1674	277.72
6	A'	1468	1451	14.62
7	A'	1457	1440	0.90
8	A'	1449	1432	3.50
9	A'	1372	1356	6.37
10	A'	1356	1341	15.41
11	A'	1281	1266	10.96
12	A'	1122	1109	3.11
13	A'	1036	1024	5.50
14	A'	1008	997	16.01
15	A'	903	892	56.54
16	A'	776	767	367.95
17	A'	605	598	95.87
18	A'	362	358	0.75
19	A'	335	332	5.81
20	A'	148	147	0.42
21	A"	3056	3021	55.54
22	A"	3035	3000	7.38
23	A"	3015	2981	4.12
24	A"	1459	1442	10.20
25	A"	1275	1260	0.00
26	A"	1220	1206	0.22
27	A"	1136	1123	0.51
28	A"	867	857	1.27
29	A"	740	731	2.62
30	A"	235	232	0.02
31	A"	211	208	1.17
32	A"	94	93	1.35
33	A"	68i	67i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 22322.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 22068.0 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/6-31+G**

A	B	C
0.70771	0.04412	0.04253

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.908	2.256	0.000
C2	-1.513	0.772	0.000
C3	0.000	0.590	0.000
O4	0.269	-0.841	0.000
N5	1.700	-1.078	0.000
O6	1.933	-2.246	0.000
H7	-3.003	2.369	0.000
H8	-1.518	2.778	0.891
H9	-1.518	2.778	-0.891
H10	-1.934	0.265	-0.886
H11	-1.934	0.265	0.886
H12	0.458	1.042	0.898
H13	0.458	1.042	-0.898

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5347	2.5327	3.7849	4.9124	5.9173	1.1015	1.1036	1.1036	2.1789	2.1789	2.8064	2.8064
C2	1.5347		1.5243	2.4039	3.7084	4.5812	2.1839	2.1942	2.1942	1.1043	1.1043	2.1831	2.1831
C3	2.5327	1.5243		1.4555	2.3818	3.4318	3.4908	2.8083	2.8083	2.1522	2.1522	1.1049	1.1049
O4	3.7849	2.4039	1.4555		1.4509	2.1780	4.5837	4.1329	4.1329	2.6197	2.6197	2.0946	2.0946
N5	4.9124	3.7084	2.3818	1.4509		1.1907	5.8316	5.1011	5.1011	3.9750	3.9750	2.6162	2.6162
O6	5.9173	4.5812	3.4318	2.1780	1.1907		6.7576	6.1597	6.1597	4.6954	4.6954	3.7138	3.7138
H7	1.1015	2.1839	3.4908	4.5837	5.8316	6.7576		1.7793	1.7793	2.5206	2.5206	3.8144	3.8144
H8	1.1036	2.1942	2.8083	4.1329	5.1011	6.1597	1.7793		1.7822	3.1053	2.5466	2.6305	3.1810
H9	1.1036	2.1942	2.8083	4.1329	5.1011	6.1597	1.7793	1.7822		2.5466	3.1053	3.1810	2.6305
H10	2.1789	1.1043	2.1522	2.6197	3.9750	4.6954	2.5206	3.1053	2.5466		1.7718	3.0839	2.5158
H11	2.1789	1.1043	2.1522	2.6197	3.9750	4.6954	2.5206	2.5466	3.1053	1.7718		2.5158	3.0839
H12	2.8064	2.1831	1.1049	2.0946	2.6162	3.7138	3.8144	2.6305	3.1810	3.0839	2.5158		1.7953
H13	2.8064	2.1831	1.1049	2.0946	2.6162	3.7138	3.8144	3.1810	2.6305	2.5158	3.0839	1.7953

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	111.776	C1	C2	H10	110.240
C1	C2	H11	110.240	C2	C1	H7	110.797
C2	C1	H8	111.497	C2	C1	H9	111.497
C2	C3	O4	107.538	C2	C3	H12	111.272
C2	C3	H13	111.272	C3	C2	H10	108.875
C3	C2	H11	108.875	C3	O4	N5	110.072
O4	C3	H12	109.021	O4	C3	H13	109.021
O4	N5	O6	110.693	H7	C1	H8	107.583
H7	C1	H9	107.583	H8	C1	H9	107.693
H10	C2	H11	106.688	H12	C3	H13	108.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.579
2	C	-0.155
3	C	-0.296
4	O	-0.040
5	N	-0.200
6	O	0.039
7	H	0.179
8	H	0.172
9	H	0.172
10	H	0.184
11	H	0.184
12	H	0.171
13	H	0.171

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

	x	y	z	Total
	-1.424	2.549	0.000	2.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.360	1.199	0.000
y	1.199	-40.255	0.000
z	0.000	0.000	-35.521

Traceless
	x	y	z
x	-0.471	1.199	0.000
y	1.199	-3.315	0.000
z	0.000	0.000	3.786

Polar
3z²-r²	7.572
x²-y²	1.896
xy	1.199
xz	0.000
yz	0.000

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

	x	y	z
x	9.664	-2.441	0.000
y	-2.441	9.980	0.000
z	0.000	0.000	6.472

<r²> (average value of r²) Å²

<r²>	250.044
(<r²>)^1/2	15.813

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-323.297314
Energy at 298.15K	-323.306104
HF Energy	-323.297314
Nuclear repulsion energy	238.287796

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3032	23.48
2	A	3058	3023	32.52
3	A	3034	2999	21.45
4	A	3017	2983	12.42
5	A	2981	2947	23.14
6	A	2976	2942	33.45
7	A	2970	2936	18.55
8	A	1701	1681	299.44
9	A	1461	1444	9.41
10	A	1454	1438	10.47
11	A	1433	1417	1.34
12	A	1431	1415	6.51
13	A	1370	1355	7.66
14	A	1343	1328	9.22
15	A	1327	1312	4.38
16	A	1259	1245	2.75
17	A	1243	1229	7.17
18	A	1141	1128	4.47
19	A	1080	1067	2.27
20	A	1048	1036	14.15
21	A	967	956	10.04
22	A	898	888	39.22
23	A	854	845	2.39
24	A	783	774	174.89
25	A	735	727	142.33
26	A	553	547	66.22
27	A	426	421	23.89
28	A	361	357	1.97
29	A	276	273	1.97
30	A	231	228	0.87
31	A	183	181	0.35
32	A	104	103	0.86
33	A	58	57	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22411.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 22155.9 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/6-31+G**

A	B	C
0.24953	0.06590	0.05671

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.232	-0.924	0.182
C2	-1.781	0.458	-0.317
C3	-0.422	0.897	0.224
O4	0.581	-0.027	-0.289
N5	1.826	0.203	0.316
O6	2.631	-0.556	-0.145
H7	-3.225	-1.181	-0.220
H8	-2.299	-0.946	1.283
H9	-1.526	-1.708	-0.132
H10	-1.747	0.476	-1.420
H11	-2.513	1.228	-0.012
H12	-0.161	1.915	-0.111
H13	-0.396	0.867	1.328

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5366	2.5674	2.9896	4.2136	4.8883	1.1017	1.1035	1.1011	2.1820	2.1786	3.5261	2.8090
C2	1.5366		1.5270	2.4111	3.6708	4.5306	2.1871	2.1906	2.1892	1.1043	1.1049	2.1885	2.1885
C3	2.5674	1.5270		1.4563	2.3542	3.4012	3.5175	2.8352	2.8514	2.1535	2.1300	1.1034	1.1042
O4	2.9896	2.4111	1.4563		1.4032	2.1227	3.9778	3.4068	2.7000	2.6365	3.3495	2.0857	2.0893
N5	4.2136	3.6708	2.3542	1.4032		1.1985	5.2646	4.3895	3.8843	3.9818	4.4701	2.6569	2.5301
O6	4.8883	4.5306	3.4012	2.1227	1.1985		5.8904	5.1475	4.3142	4.6756	5.4461	3.7281	3.6547
H7	1.1017	2.1871	3.5175	3.9778	5.2646	5.8904		1.7808	1.7812	2.5247	2.5212	4.3577	3.8202
H8	1.1035	2.1906	2.8352	3.4068	4.3895	5.1475	1.7808		1.7830	3.1040	2.5398	3.8340	2.6285
H9	1.1011	2.1892	2.8514	2.7000	3.8843	4.3142	1.7812	1.7830		2.5457	3.1000	3.8717	3.1683
H10	2.1820	1.1043	2.1535	2.6365	3.9818	4.6756	2.5247	3.1040	2.5457		1.7704	2.5100	3.0871
H11	2.1786	1.1049	2.1300	3.3495	4.4701	5.4461	2.5212	2.5398	3.1000	1.7704		2.4522	2.5311
H12	3.5261	2.1885	1.1034	2.0857	2.6569	3.7281	4.3577	3.8340	3.8717	2.5100	2.4522		1.7956
H13	2.8090	2.1885	1.1042	2.0893	2.5301	3.6547	3.8202	2.6285	3.1683	3.0871	2.5311	1.7956

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	113.861	C1	C2	H10	110.350
C1	C2	H11	110.055	C2	C1	H7	110.911
C2	C1	H8	111.083	C2	C1	H9	111.113
C2	C3	O4	107.813	C2	C3	H12	111.592
C2	C3	H13	111.548	C3	C2	H10	108.784
C3	C2	H11	106.957	C3	O4	N5	110.822
O4	C3	H12	108.345	O4	C3	H13	108.591
O4	N5	O6	109.102	H7	C1	H8	107.717
H7	C1	H9	107.921	H8	C1	H9	107.949
H10	C2	H11	106.523	H12	C3	H13	108.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.571
2	C	-0.247
3	C	-0.190
4	O	-0.022
5	N	-0.249
6	O	0.054
7	H	0.172
8	H	0.173
9	H	0.184
10	H	0.184
11	H	0.172
12	H	0.169
13	H	0.171

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

	x	y	z	Total
	2.464	-0.792	0.772	2.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.984	0.241	-0.708
y	0.241	-35.577	-0.970
z	-0.708	-0.970	-37.838

Traceless
	x	y	z
x	-2.277	0.241	-0.708
y	0.241	2.834	-0.970
z	-0.708	-0.970	-0.557

Polar
3z²-r²	-1.115
x²-y²	-3.408
xy	0.241
xz	-0.708
yz	-0.970

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

	x	y	z
x	10.864	-1.254	-0.050
y	-1.254	7.997	0.049
z	-0.050	0.049	7.055

<r²> (average value of r²) Å²

<r²>	199.834
(<r²>)^1/2	14.136

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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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