CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-323.274968
Energy at 298.15K	-323.284033
HF Energy	-323.274968
Nuclear repulsion energy	242.379382

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3007	23.85
2	A	3154	2998	34.10
3	A	3141	2985	20.77
4	A	3117	2962	13.11
5	A	3081	2927	27.18
6	A	3076	2923	23.11
7	A	3073	2920	11.13
8	A	1813	1723	231.48
9	A	1534	1457	9.29
10	A	1527	1451	9.46
11	A	1511	1436	1.78
12	A	1504	1429	2.92
13	A	1443	1372	7.61
14	A	1421	1351	11.16
15	A	1397	1327	2.14
16	A	1322	1256	4.99
17	A	1307	1242	10.50
18	A	1204	1144	9.93
19	A	1135	1079	13.87
20	A	1115	1060	27.09
21	A	1027	976	7.08
22	A	953	905	188.85
23	A	896	852	7.69
24	A	887	843	266.94
25	A	794	755	7.05
26	A	640	608	15.35
27	A	463	440	4.07
28	A	390	370	3.33
29	A	287	273	0.58
30	A	245	233	0.78
31	A	186	177	0.45
32	A	108	103	0.83
33	A	58	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23487.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 22319.9 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 PBE1PBE/6-31G*

A	B	C
0.25514	0.06887	0.05900

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.553	-2.109	0.121
N2	-1.500	0.139	0.423
O3	-2.434	0.545	-0.168
O4	-0.636	-0.552	-0.426
C5	1.769	-0.340	-0.202
H6	1.883	-0.536	-1.275
H7	2.622	-0.820	0.295
C8	0.508	-1.028	0.290
H9	0.341	-0.844	1.358
H10	2.705	1.616	-0.297
H11	1.691	1.375	1.134
H12	0.944	1.654	-0.447
C13	1.778	1.160	0.063

Atom - Atom Distances (Å)

	H1	N2	O3	O4	C5	H6	H7	C8	H9	H10	H11	H12	C13
H1		3.0594	4.0066	2.0337	2.1712	2.4888	2.4441	1.0950	1.7821	4.3228	3.8028	3.8255	3.4912
N2	3.0594		1.1774	1.3944	3.3628	3.8450	4.2344	2.3266	2.2875	4.5153	3.4956	3.0043	3.4521
O3	4.0066	1.1774		2.1225	4.2956	4.5860	5.2578	3.3678	3.4588	5.2514	4.4046	3.5663	4.2626
O4	2.0337	1.3944	2.1225		2.4247	2.6583	3.3476	1.4306	2.0547	3.9854	3.4004	2.7135	2.9992
C5	2.1712	3.3628	4.2956	2.4247		1.0970	1.0981	1.5184	2.1740	2.1707	2.1755	2.1714	1.5227
H6	2.4888	3.8450	4.5860	2.6583	1.0970		1.7592	2.1404	3.0669	2.5033	3.0813	2.5223	2.1625
H7	2.4441	4.2344	5.2578	3.3476	1.0981	1.7592		2.1242	2.5161	2.5087	2.5277	3.0800	2.1648
C8	1.0950	2.3266	3.3678	1.4306	1.5184	2.1404	2.1242		1.0971	3.4877	2.8085	2.8149	2.5396
H9	1.7821	2.2875	3.4588	2.0547	2.1740	3.0669	2.5161	1.0971		3.7918	2.6067	3.1397	2.7847
H10	4.3228	4.5153	5.2514	3.9854	2.1707	2.5033	2.5087	3.4877	3.7918		1.7703	1.7680	1.0946
H11	3.8028	3.4956	4.4046	3.4004	2.1755	3.0813	2.5277	2.8085	2.6067	1.7703		1.7705	1.0963
H12	3.8255	3.0043	3.5663	2.7135	2.1714	2.5223	3.0800	2.8149	3.1397	1.7680	1.7705		1.0948
C13	3.4912	3.4521	4.2626	2.9992	1.5227	2.1625	2.1648	2.5396	2.7847	1.0946	1.0963	1.0948

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	137.438	C1	C2	H10	66.399
C1	C2	H11	70.563	C2	C1	H7	99.999
C2	C1	H8	39.823	C2	C1	H9	47.953
C2	C3	O4	37.847	C2	C3	H12	52.789
C2	C3	H13	40.444	C3	C2	H10	123.077
C3	C2	H11	134.752	C3	O4	N5	141.613
O4	C3	H12	49.360	O4	C3	H13	40.885
O4	N5	O6	89.826	H7	C1	H8	60.197
H7	C1	H9	71.121	H8	C1	H9	35.650
H10	C2	H11	20.988	H12	C3	H13	12.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.188
2	N	0.292
3	O	-0.253
4	O	-0.350
5	C	-0.338
6	H	0.188
7	H	0.175
8	C	-0.101
9	H	0.184
10	H	0.182
11	H	0.175
12	H	0.188
13	C	-0.530

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

	x	y	z	Total
	2.466	-0.907	0.714	2.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.348	0.497	-0.619
y	0.497	-34.433	-0.841
z	-0.619	-0.841	-36.482

Traceless
	x	y	z
x	-2.890	0.497	-0.619
y	0.497	2.982	-0.841
z	-0.619	-0.841	-0.092

Polar
3z²-r²	-0.184
x²-y²	-3.915
xy	0.497
xz	-0.619
yz	-0.841

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

	x	y	z
x	8.796	-1.095	0.017
y	-1.095	6.521	-0.018
z	0.017	-0.018	5.676

<r²> (average value of r²) Å²

<r²>	192.601
(<r²>)^1/2	13.878

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-323.274967
Energy at 298.15K	-323.284032
HF Energy	-323.274967
Nuclear repulsion energy	242.384085

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3007	23.84
2	A	3154	2998	34.12
3	A	3141	2985	20.68
4	A	3117	2962	13.15
5	A	3081	2928	27.11
6	A	3076	2923	23.05
7	A	3073	2920	11.26
8	A	1813	1723	231.58
9	A	1534	1457	9.31
10	A	1527	1451	9.47
11	A	1511	1436	1.77
12	A	1504	1429	2.92
13	A	1443	1371	7.60
14	A	1421	1351	11.14
15	A	1397	1327	2.15
16	A	1322	1256	4.98
17	A	1307	1242	10.53
18	A	1204	1144	9.94
19	A	1135	1079	13.63
20	A	1115	1060	27.22
21	A	1027	976	7.11
22	A	952	905	188.14
23	A	896	852	7.34
24	A	887	843	267.82
25	A	794	754	7.13
26	A	640	608	15.37
27	A	463	440	4.09
28	A	390	370	3.32
29	A	287	273	0.58
30	A	245	233	0.78
31	A	186	177	0.44
32	A	108	103	0.83
33	A	58	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23486.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 22319.5 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 PBE1PBE/6-31G*

A	B	C
0.25498	0.06890	0.05901

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.181	-0.919	0.183
C2	-1.752	0.458	-0.313
C3	-0.403	0.894	0.221
O4	0.574	-0.028	-0.289
N5	1.788	0.207	0.316
O6	2.562	-0.558	-0.145
H7	-3.164	-1.189	-0.216
H8	-2.245	-0.941	1.277
H9	-1.466	-1.686	-0.129
H10	-1.718	0.474	-1.409
H11	-2.485	1.216	-0.008
H12	-0.141	1.903	-0.116
H13	-0.375	0.867	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5250	2.5399	2.9339	4.1278	4.7684	1.0946	1.0963	1.0939	2.1652	2.1654	3.4950	2.7815
C2	1.5250		1.5155	2.3768	3.6045	4.4358	2.1711	2.1741	2.1704	1.0966	1.0975	2.1733	2.1723
C3	2.5399	1.5155		1.4366	2.2979	3.3216	3.4862	2.8062	2.8120	2.1363	2.1191	1.0954	1.0960
O4	2.9339	2.3768	1.4366		1.3763	2.0627	3.9151	3.3515	2.6335	2.6004	3.3140	2.0664	2.0683
N5	4.1278	3.6045	2.2979	1.3763		1.1818	5.1725	4.3018	3.7904	3.9167	4.4021	2.6047	2.4729
O6	4.7684	4.4358	3.3216	2.0627	1.1818		5.7617	5.0277	4.1831	4.5812	5.3515	3.6560	3.5767
H7	1.0946	2.1711	3.4862	3.9151	5.1725	5.7617		1.7706	1.7719	2.5055	2.5077	4.3251	3.7884
H8	1.0963	2.1741	2.8062	3.3515	4.3018	5.0277	1.7706		1.7719	3.0810	2.5223	3.8015	2.6011
H9	1.0939	2.1704	2.8120	2.6335	3.7904	4.1831	1.7719	1.7719		2.5229	3.0781	3.8254	3.1298
H10	2.1652	1.0966	2.1363	2.6004	3.9167	4.5812	2.5055	3.0810	2.5229		1.7608	2.4906	3.0636
H11	2.1654	1.0975	2.1191	3.3140	4.4021	5.3515	2.5077	2.5223	3.0781	1.7608		2.4443	2.5153
H12	3.4950	2.1733	1.0954	2.0664	2.6047	3.6560	4.3251	3.8015	3.8254	2.4906	2.4443		1.7826
H13	2.7815	2.1723	1.0960	2.0683	2.4729	3.5767	3.7884	2.6011	3.1298	3.0636	2.5153	1.7826

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	113.306	C1	C2	H10	110.291
C1	C2	H11	110.256	C2	C1	H7	110.872
C2	C1	H8	111.015	C2	C1	H9	110.867
C2	C3	O4	107.212	C2	C3	H12	111.688
C2	C3	H13	111.564	C3	C2	H10	108.682
C3	C2	H11	107.305	C3	O4	N5	109.536
O4	C3	H12	108.650	O4	C3	H13	108.761
O4	N5	O6	107.238	H7	C1	H8	107.835
H7	C1	H9	108.123	H8	C1	H9	108.002
H10	C2	H11	106.746	H12	C3	H13	108.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	C	-0.338
3	C	-0.101
4	O	-0.350
5	N	0.292
6	O	-0.253
7	H	0.182
8	H	0.175
9	H	0.188
10	H	0.188
11	H	0.175
12	H	0.188
13	H	0.184

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

	x	y	z	Total
	2.466	-0.906	0.714	2.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.344	0.495	-0.620
y	0.495	-34.434	-0.842
z	-0.620	-0.842	-36.482

Traceless
	x	y	z
x	-2.886	0.495	-0.620
y	0.495	2.979	-0.842
z	-0.620	-0.842	-0.093

Polar
3z²-r²	-0.186
x²-y²	-3.910
xy	0.495
xz	-0.620
yz	-0.842

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

	x	y	z
x	8.795	-1.096	0.017
y	-1.096	6.522	-0.017
z	0.017	-0.017	5.676

<r²> (average value of r²) Å²

<r²>	192.562
(<r²>)^1/2	13.877

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

using model chemistry: PBE1PBE/6-31G*

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: PBE1PBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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