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 mPW1PW91/STO-3G

	hartrees
Energy at 0K	-319.421389
Energy at 298.15K
HF Energy	-319.421389
Nuclear repulsion energy	228.040339

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3108	0.52
2	A'	3396	2985	1.44
3	A'	3361	2954	1.42
4	A'	3333	2929	4.74
5	A'	1708	1501	3.40
6	A'	1697	1491	31.01
7	A'	1683	1479	1.80
8	A'	1664	1463	7.81
9	A'	1594	1401	0.41
10	A'	1535	1350	11.00
11	A'	1424	1251	40.63
12	A'	1255	1103	1.35
13	A'	1171	1029	13.19
14	A'	1153	1013	6.58
15	A'	1105	971	194.58
16	A'	1000	879	1.79
17	A'	640	562	0.10
18	A'	401	352	1.31
19	A'	361	317	0.28
20	A'	156	137	0.20
21	A"	3535	3107	1.36
22	A"	3504	3080	0.48
23	A"	3443	3026	3.21
24	A"	1700	1494	4.99
25	A"	1424	1252	0.04
26	A"	1359	1194	0.55
27	A"	1234	1085	0.89
28	A"	970	852	1.78
29	A"	811	713	4.66
30	A"	236	207	0.01
31	A"	198	174	0.89
32	A"	87	77	0.39
33	A"	27i	24i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 25322.3 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 22255.8 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 mPW1PW91/STO-3G

A	B	C
0.67250	0.04338	0.04173

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.912	2.282	0.000
C2	-1.536	0.784	0.000
C3	0.000	0.580	0.000
O4	0.249	-0.879	0.000
N5	1.718	-1.038	0.000
O6	1.963	-2.278	0.000
H7	-3.003	2.401	0.000
H8	-1.510	2.784	0.890
H9	-1.510	2.784	-0.890
H10	-1.961	0.291	-0.888
H11	-1.961	0.291	0.888
H12	0.453	1.047	0.897
H13	0.453	1.047	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5446	2.5597	3.8297	4.9197	5.9837	1.0973	1.0977	1.0977	2.1807	2.1807	2.8152	2.8152
C2	1.5446		1.5498	2.4405	3.7302	4.6495	2.1823	2.1893	2.1893	1.1007	1.1007	2.1985	2.1985
C3	2.5597	1.5498		1.4806	2.3606	3.4669	3.5113	2.8161	2.8161	2.1719	2.1719	1.1083	1.1083
O4	3.8297	2.4405	1.4806		1.4775	2.2115	4.6187	4.1605	4.1605	2.6541	2.6541	2.1346	2.1346
N5	4.9197	3.7302	2.3606	1.4775		1.2633	5.8406	5.0821	5.0821	4.0116	4.0116	2.5986	2.5986
O6	5.9837	4.6495	3.4669	2.2115	1.2633		6.8219	6.2029	6.2029	4.7731	4.7731	3.7597	3.7597
H7	1.0973	2.1823	3.5113	4.6187	5.8406	6.8219		1.7794	1.7794	2.5144	2.5144	3.8186	3.8186
H8	1.0977	2.1893	2.8161	4.1605	5.0821	6.2029	1.7794		1.7799	3.0949	2.5334	2.6220	3.1731
H9	1.0977	2.1893	2.8161	4.1605	5.0821	6.2029	1.7794	1.7799		2.5334	3.0949	3.1731	2.6220
H10	2.1807	1.1007	2.1719	2.6541	4.0116	4.7731	2.5144	3.0949	2.5334		1.7758	3.0962	2.5298
H11	2.1807	1.1007	2.1719	2.6541	4.0116	4.7731	2.5144	2.5334	3.0949	1.7758		2.5298	3.0962
H12	2.8152	2.1985	1.1083	2.1346	2.5986	3.7597	3.8186	2.6220	3.1731	3.0962	2.5298		1.7944
H13	2.8152	2.1985	1.1083	2.1346	2.5986	3.7597	3.8186	3.1731	2.6220	2.5298	3.0962	1.7944

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	111.624	C1	C2	H10	109.918
C1	C2	H11	109.918	C2	C1	H7	110.236
C2	C1	H8	110.770	C2	C1	H9	110.770
C2	C3	O4	107.266	C2	C3	H12	110.498
C2	C3	H13	110.498	C3	C2	H10	108.870
C3	C2	H11	108.870	C3	O4	N5	105.881
O4	C3	H12	110.248	O4	C3	H13	110.248
O4	N5	O6	107.326	H7	C1	H8	108.323
H7	C1	H9	108.323	H8	C1	H9	108.337
H10	C2	H11	107.542	H12	C3	H13	108.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	C	-0.141
3	C	-0.053
4	O	-0.117
5	N	0.040
6	O	-0.084
7	H	0.084
8	H	0.080
9	H	0.080
10	H	0.085
11	H	0.085
12	H	0.087
13	H	0.087

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

	x	y	z	Total
	-1.191	1.760	0.000	2.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.039	1.195	0.000
y	1.195	-35.411	0.000
z	0.000	0.000	-31.814

Traceless
	x	y	z
x	-1.426	1.195	0.000
y	1.195	-1.985	0.000
z	0.000	0.000	3.411

Polar
3z²-r²	6.822
x²-y²	0.373
xy	1.195
xz	0.000
yz	0.000

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

	x	y	z
x	4.580	-1.789	0.000
y	-1.789	4.915	0.000
z	0.000	0.000	2.684

<r²> (average value of r²) Å²

<r²>	251.640
(<r²>)^1/2	15.863

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-319.421290
Energy at 298.15K
HF Energy	-319.421290
Nuclear repulsion energy	231.954600

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 mPW1PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/STO-3G

A	B	C
0.67250	0.04338	0.04173

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.251	-0.925	0.200
C2	-1.814	0.461	-0.322
C3	-0.423	0.896	0.212
O4	0.573	-0.062	-0.311
N5	1.844	0.251	0.336
O6	2.679	-0.566	-0.143
H7	-3.242	-1.188	-0.192
H8	-2.303	-0.931	1.297
H9	-1.538	-1.699	-0.116
H10	-1.787	0.459	-1.423
H11	-2.547	1.225	-0.017
H12	-0.177	1.922	-0.134
H13	-0.407	0.891	1.322

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5442	2.5802	2.9968	4.2626	4.9543	1.0981	1.0984	1.0982	2.1827	2.1820	3.5387	2.8214
C2	1.5442		1.5519	2.4437	3.7225	4.6118	2.1856	2.1901	2.1872	1.1017	1.1022	2.2024	2.2062
C3	2.5802	1.5519		1.4775	2.3601	3.4472	3.5291	2.8370	2.8432	2.1739	2.1618	1.1110	1.1104
O4	2.9968	2.4437	1.4775		1.4601	2.1715	3.9801	3.4078	2.6787	2.6607	3.3882	2.1285	2.1300
N5	4.2626	3.7225	2.3601	1.4601		1.2627	5.3124	4.4178	3.9300	4.0404	4.5118	2.6642	2.5394
O6	4.9543	4.6118	3.4472	2.1715	1.2627		5.9538	5.1984	4.3662	4.7573	5.5258	3.7875	3.7139
H7	1.0981	2.1856	3.5291	3.9801	5.3124	5.9538		1.7791	1.7810	2.5189	2.5177	4.3676	3.8284
H8	1.0984	2.1901	2.8370	3.4078	4.4178	5.1984	1.7791		1.7805	3.0976	2.5371	3.8355	2.6299
H9	1.0982	2.1872	2.8432	2.6787	3.9300	4.3662	1.7810	1.7805		2.5352	3.0953	3.8687	3.1712
H10	2.1827	1.1017	2.1739	2.6607	4.0404	4.7573	2.5189	3.0976	2.5352		1.7725	2.5291	3.1031
H11	2.1820	1.1022	2.1618	3.3882	4.5118	5.5258	2.5177	2.5371	3.0953	1.7725		2.4735	2.5468
H12	3.5387	2.2024	1.1110	2.1285	2.6642	3.7875	4.3676	3.8355	3.8687	2.5291	2.4735		1.7994
H13	2.8214	2.2062	1.1104	2.1300	2.5394	3.7139	3.8284	2.6299	3.1712	3.1031	2.5468	1.7994

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	112.892	C1	C2	H10	110.032
C1	C2	H11	109.951	C2	C1	H7	110.474
C2	C1	H8	110.814	C2	C1	H9	110.601
C2	C3	O4	107.513	C2	C3	H12	110.503
C2	C3	H13	110.830	C3	C2	H10	108.824
C3	C2	H11	107.875	C3	O4	N5	106.912
O4	C3	H12	109.820	O4	C3	H13	109.977
O4	N5	O6	105.553	H7	C1	H8	108.186
H7	C1	H9	108.373	H8	C1	H9	108.306
H10	C2	H11	107.076	H12	C3	H13	108.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	C	-0.140
3	C	-0.053
4	O	-0.117
5	N	0.039
6	O	-0.085
7	H	0.081
8	H	0.078
9	H	0.086
10	H	0.085
11	H	0.083
12	H	0.088
13	H	0.088

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

	x	y	z	Total
	-1.889	0.807	0.212	2.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.842	0.013	-0.233
y	0.013	-32.858	-0.776
z	-0.233	-0.776	-32.627

Traceless
	x	y	z
x	-3.100	0.013	-0.233
y	0.013	1.377	-0.776
z	-0.233	-0.776	1.723

Polar
3z²-r²	3.446
x²-y²	-2.984
xy	0.013
xz	-0.233
yz	-0.776

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

	x	y	z
x	4.580	-1.789	0.000
y	-1.789	4.915	0.000
z	0.000	0.000	2.684

<r²> (average value of r²) Å²

<r²>	221.242
(<r²>)^1/2	14.874

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

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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