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 B3PW91/6-31G*

	hartrees
Energy at 0K	-323.515233
Energy at 298.15K
HF Energy	-323.515233
Nuclear repulsion energy	234.250576

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3008	26.53
2	A'	3071	2938	39.88
3	A'	3059	2927	30.66
4	A'	3056	2924	3.14
5	A'	1782	1705	215.39
6	A'	1541	1474	12.66
7	A'	1530	1464	1.52
8	A'	1518	1453	2.14
9	A'	1440	1377	4.22
10	A'	1430	1368	19.70
11	A'	1342	1284	11.98
12	A'	1173	1122	5.30
13	A'	1089	1042	27.23
14	A'	1060	1014	4.07
15	A'	944	903	180.46
16	A'	882	843	342.82
17	A'	676	647	24.87
18	A'	392	375	0.09
19	A'	353	337	0.87
20	A'	155	148	0.44
21	A"	3136	3001	67.02
22	A"	3117	2982	6.59
23	A"	3098	2964	3.52
24	A"	1527	1461	8.60
25	A"	1331	1274	0.00
26	A"	1278	1222	0.27
27	A"	1193	1141	0.56
28	A"	902	863	1.47
29	A"	766	733	2.83
30	A"	240	230	0.02
31	A"	216	207	0.77
32	A"	99	95	1.48
33	A"	66i	63i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23236.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22230.8 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 B3PW91/6-31G*

A	B	C
0.72287	0.04526	0.04364

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.945	2.187	0.000
C2	-1.511	0.723	0.000
C3	0.000	0.581	0.000
O4	0.303	-0.825	0.000
N5	1.691	-1.022	0.000
O6	1.950	-2.174	0.000
H7	-3.037	2.269	0.000
H8	-1.573	2.716	0.885
H9	-1.573	2.716	-0.885
H10	-1.914	0.206	-0.880
H11	-1.914	0.206	0.880
H12	0.442	1.047	0.889
H13	0.442	1.047	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5274	2.5223	3.7589	4.8495	5.8475	1.0946	1.0965	1.0965	2.1674	2.1674	2.7911	2.7911
C2	1.5274		1.5177	2.3849	3.6465	4.5134	2.1720	2.1821	2.1821	1.0968	1.0968	2.1706	2.1706
C3	2.5223	1.5177		1.4388	2.3300	3.3757	3.4740	2.7956	2.7956	2.1399	2.1399	1.0969	1.0969
O4	3.7589	2.3849	1.4388		1.4018	2.1287	4.5528	4.1042	4.1042	2.5993	2.5993	2.0772	2.0772
N5	4.8495	3.6465	2.3300	1.4018		1.1815	5.7601	5.0405	5.0405	3.9093	3.9093	2.5746	2.5746
O6	5.8475	4.5134	3.3757	2.1287	1.1815		6.6788	6.0917	6.0917	4.6233	4.6233	3.6660	3.6660
H7	1.0946	2.1720	3.4740	4.5528	5.7601	6.6788		1.7683	1.7683	2.5072	2.5072	3.7930	3.7930
H8	1.0965	2.1821	2.7956	4.1042	5.0405	6.0917	1.7683		1.7710	3.0870	2.5326	2.6167	3.1617
H9	1.0965	2.1821	2.7956	4.1042	5.0405	6.0917	1.7683	1.7710		2.5326	3.0870	3.1617	2.6167
H10	2.1674	1.0968	2.1399	2.5993	3.9093	4.6233	2.5072	3.0870	2.5326		1.7594	3.0642	2.5020
H11	2.1674	1.0968	2.1399	2.5993	3.9093	4.6233	2.5072	2.5326	3.0870	1.7594		2.5020	3.0642
H12	2.7911	2.1706	1.0969	2.0772	2.5746	3.6660	3.7930	2.6167	3.1617	3.0642	2.5020		1.7784
H13	2.7911	2.1706	1.0969	2.0772	2.5746	3.6660	3.7930	3.1617	2.6167	2.5020	3.0642	1.7784

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	111.854	C1	C2	H10	110.283
C1	C2	H11	110.283	C2	C1	H7	110.783
C2	C1	H8	111.469	C2	C1	H9	111.469
C2	C3	O4	107.512	C2	C3	H12	111.219
C2	C3	H13	111.219	C3	C2	H10	108.801
C3	C2	H11	108.801	C3	O4	N5	110.210
O4	C3	H12	109.268	O4	C3	H13	109.268
O4	N5	O6	110.688	H7	C1	H8	107.610
H7	C1	H9	107.610	H8	C1	H9	107.715
H10	C2	H11	106.662	H12	C3	H13	108.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.522
2	C	-0.336
3	C	-0.066
4	O	-0.368
5	N	0.293
6	O	-0.251
7	H	0.182
8	H	0.173
9	H	0.173
10	H	0.184
11	H	0.184
12	H	0.176
13	H	0.176

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

	x	y	z	Total
	-1.500	2.502	0.000	2.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.447	1.684	0.000
y	1.684	-38.971	0.000
z	0.000	0.000	-34.345

Traceless
	x	y	z
x	-0.789	1.684	0.000
y	1.684	-3.075	0.000
z	0.000	0.000	3.864

Polar
3z²-r²	7.728
x²-y²	1.524
xy	1.684
xz	0.000
yz	0.000

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

	x	y	z
x	7.912	-2.130	0.000
y	-2.130	8.082	0.000
z	0.000	0.000	5.445

<r²> (average value of r²) Å²

<r²>	243.834
(<r²>)^1/2	15.615

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-323.517052
Energy at 298.15K	-323.526074
HF Energy	-323.517052
Nuclear repulsion energy	241.131552

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3011	26.72
2	A	3137	3001	37.39
3	A	3122	2987	23.37
4	A	3099	2965	14.75
5	A	3065	2932	28.75
6	A	3061	2929	25.04
7	A	3056	2924	13.80
8	A	1789	1712	235.29
9	A	1532	1466	8.12
10	A	1526	1460	8.82
11	A	1510	1444	1.93
12	A	1503	1438	2.81
13	A	1440	1378	7.18
14	A	1415	1353	12.42
15	A	1394	1334	3.17
16	A	1318	1261	3.02
17	A	1301	1245	9.86
18	A	1198	1146	8.26
19	A	1128	1079	8.28
20	A	1100	1053	24.23
21	A	1018	974	8.07
22	A	944	903	112.71
23	A	887	848	3.29
24	A	864	827	329.65
25	A	789	754	16.03
26	A	623	596	23.74
27	A	457	437	5.29
28	A	383	366	3.04
29	A	284	272	0.74
30	A	242	231	0.84
31	A	186	178	0.44
32	A	110	105	0.87
33	A	59	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 23342.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22332.1 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 B3PW91/6-31G*

A	B	C
0.25787	0.06711	0.05791

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.200	-0.919	0.183
C2	-1.759	0.458	-0.314
C3	-0.405	0.893	0.221
O4	0.579	-0.028	-0.289
N5	1.800	0.206	0.316
O6	2.580	-0.559	-0.144
H7	-3.185	-1.180	-0.218
H8	-2.267	-0.941	1.277
H9	-1.491	-1.692	-0.128
H10	-1.726	0.475	-1.410
H11	-2.489	1.221	-0.010
H12	-0.144	1.903	-0.114
H13	-0.377	0.867	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5286	2.5506	2.9559	4.1572	4.8042	1.0951	1.0966	1.0940	2.1684	2.1674	3.5039	2.7927
C2	1.5286		1.5194	2.3881	3.6235	4.4598	2.1744	2.1783	2.1750	1.0969	1.0979	2.1762	2.1763
C3	2.5506	1.5194		1.4413	2.3120	3.3396	3.4958	2.8182	2.8259	2.1402	2.1217	1.0957	1.0962
O4	2.9559	2.3881	1.4413		1.3832	2.0754	3.9370	3.3737	2.6610	2.6113	3.3235	2.0691	2.0724
N5	4.1572	3.6235	2.3120	1.3832		1.1854	5.2018	4.3329	3.8253	3.9350	4.4194	2.6164	2.4857
O6	4.8042	4.4598	3.3396	2.0754	1.1854		5.7986	5.0647	4.2257	4.6051	5.3735	3.6717	3.5934
H7	1.0951	2.1744	3.4958	3.9370	5.2018	5.7986		1.7706	1.7716	2.5080	2.5087	4.3321	3.7991
H8	1.0966	2.1783	2.8182	3.3737	4.3329	5.0647	1.7706		1.7720	3.0847	2.5256	3.8116	2.6155
H9	1.0940	2.1750	2.8259	2.6610	3.8253	4.2257	1.7716	1.7720		2.5281	3.0811	3.8393	3.1434
H10	2.1684	1.0969	2.1402	2.6113	3.9350	4.6051	2.5080	3.0847	2.5281		1.7602	2.4943	3.0674
H11	2.1674	1.0979	2.1217	3.3235	4.4194	5.3735	2.5087	2.5256	3.0811	1.7602		2.4442	2.5189
H12	3.5039	2.1762	1.0957	2.0691	2.6164	3.6717	4.3321	3.8116	3.8393	2.4943	2.4442		1.7819
H13	2.7927	2.1763	1.0962	2.0724	2.4857	3.5934	3.7991	2.6155	3.1434	3.0674	2.5189	1.7819

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	113.605	C1	C2	H10	110.271
C1	C2	H11	110.133	C2	C1	H7	110.859
C2	C1	H8	111.080	C2	C1	H9	110.967
C2	C3	O4	107.500	C2	C3	H12	111.617
C2	C3	H13	111.594	C3	C2	H10	108.695
C3	C2	H11	107.219	C3	O4	N5	109.862
O4	C3	H12	108.519	O4	C3	H13	108.753
O4	N5	O6	107.552	H7	C1	H8	107.772
H7	C1	H9	108.052	H8	C1	H9	107.976
H10	C2	H11	106.639	H12	C3	H13	108.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	C	-0.326
3	C	-0.092
4	O	-0.348
5	N	0.285
6	O	-0.247
7	H	0.176
8	H	0.170
9	H	0.185
10	H	0.183
11	H	0.170
12	H	0.182
13	H	0.180

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

	x	y	z	Total
	2.436	-0.894	0.721	2.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.236	0.479	-0.611
y	0.479	-34.338	-0.788
z	-0.611	-0.788	-36.433

Traceless
	x	y	z
x	-2.850	0.479	-0.611
y	0.479	2.996	-0.788
z	-0.611	-0.788	-0.145

Polar
3z²-r²	-0.291
x²-y²	-3.898
xy	0.479
xz	-0.611
yz	-0.788

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

	x	y	z
x	8.965	-1.123	0.004
y	-1.123	6.542	-0.016
z	0.004	-0.016	5.715

<r²> (average value of r²) Å²

<r²>	195.583
(<r²>)^1/2	13.985

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

using model chemistry: B3PW91/6-31G*

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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