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 HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-323.323629
Energy at 298.15K	-323.332673
HF Energy	-323.323629
Nuclear repulsion energy	242.131048

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3010	24.62
2	A	3144	3002	35.36
3	A	3138	2996	15.82
4	A	3108	2968	12.54
5	A	3074	2935	27.48
6	A	3063	2924	30.80
7	A	3062	2924	9.21
8	A	1790	1709	263.63
9	A	1508	1440	10.66
10	A	1502	1434	11.55
11	A	1488	1421	3.19
12	A	1479	1412	3.57
13	A	1423	1358	8.38
14	A	1405	1342	8.78
15	A	1379	1317	1.28
16	A	1308	1249	7.69
17	A	1293	1235	10.93
18	A	1190	1137	11.92
19	A	1123	1072	7.97
20	A	1103	1054	27.89
21	A	1018	972	7.91
22	A	941	899	179.18
23	A	889	849	12.37
24	A	874	835	318.35
25	A	788	753	7.84
26	A	638	609	14.00
27	A	460	439	4.64
28	A	388	370	3.28
29	A	287	274	0.70
30	A	239	228	0.63
31	A	185	177	0.43
32	A	108	103	0.94
33	A	53	51	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23300.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 22247.7 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 HSEh1PBE/6-31+G**

A	B	C
0.25584	0.06835	0.05864

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.457	-2.076	0.104
N2	-1.553	0.144	0.420
O3	-2.515	0.498	-0.161
O4	-0.625	-0.434	-0.438
C5	1.787	-0.385	-0.197
H6	1.907	-0.594	-1.266
H7	2.600	-0.915	0.316
C8	0.482	-0.997	0.285
H9	0.320	-0.814	1.353
H10	2.839	1.511	-0.302
H11	1.831	1.332	1.140
H12	1.084	1.656	-0.433
C13	1.890	1.112	0.068

Atom - Atom Distances (Å)

	H1	N2	O3	O4	C5	H6	H7	C8	H9	H10	H11	H12	C13
H1		3.0120	3.9405	2.0403	2.1721	2.4850	2.4467	1.0946	1.7813	4.3247	3.8178	3.8225	3.4956
N2	3.0120		1.1776	1.3895	3.4381	3.9191	4.2879	2.3371	2.3015	4.6567	3.6582	3.1580	3.5945
O3	3.9405	1.1776		2.1244	4.3916	4.6860	5.3278	3.3780	3.4709	5.4507	4.6119	3.7907	4.4534
O4	2.0403	1.3895	2.1244		2.4251	2.6689	3.3473	1.4369	2.0603	3.9754	3.4117	2.7004	2.9958
C5	2.1721	3.4381	4.3916	2.4251		1.0964	1.0973	1.5198	2.1772	2.1707	2.1766	2.1718	1.5240
H6	2.4850	3.9191	4.6860	2.6689	1.0964		1.7571	2.1443	3.0708	2.4959	3.0831	2.5363	2.1659
H7	2.4467	4.2879	5.3278	3.3473	1.0973	1.7571		2.1204	2.5078	2.5140	2.5140	3.0769	2.1618
C8	1.0946	2.3371	3.3780	1.4369	1.5198	2.1443	2.1204		1.0963	3.4912	2.8239	2.8135	2.5452
H9	1.7813	2.3015	3.4709	2.0603	2.1772	3.0708	2.5078	1.0963		3.8067	2.6333	3.1427	2.7979
H10	4.3247	4.6567	5.4507	3.9754	2.1707	2.4959	2.5140	3.4912	3.8067		1.7685	1.7657	1.0937
H11	3.8178	3.6582	4.6119	3.4117	2.1766	3.0831	2.5140	2.8239	2.6333	1.7685		1.7706	1.0958
H12	3.8225	3.1580	3.7907	2.7004	2.1718	2.5363	3.0769	2.8135	3.1427	1.7657	1.7706		1.0937
C13	3.4956	3.5945	4.4534	2.9958	1.5240	2.1659	2.1618	2.5452	2.7979	1.0937	1.0958	1.0937

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	135.608	C1	C2	H10	64.551
C1	C2	H11	69.051	C2	C1	H7	103.049
C2	C1	H8	43.183	C2	C1	H9	49.647
C2	C3	O4	37.502	C2	C3	H12	49.627
C2	C3	H13	37.697	C3	C2	H10	127.248
C3	C2	H11	138.989	C3	O4	N5	149.648
O4	C3	H12	43.977	O4	C3	H13	35.673
O4	N5	O6	90.429	H7	C1	H8	59.872
H7	C1	H9	70.773	H8	C1	H9	35.637
H10	C2	H11	20.369	H12	C3	H13	12.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.169
2	N	-0.200
3	O	-0.017
4	O	-0.035
5	C	-0.264
6	H	0.182
7	H	0.169
8	C	-0.142
9	H	0.172
10	H	0.171
11	H	0.169
12	H	0.180
13	C	-0.555

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

	x	y	z	Total
	2.772	-0.990	0.790	3.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.403	0.544	-0.736
y	0.544	-35.092	-0.961
z	-0.736	-0.961	-37.452

Traceless
	x	y	z
x	-3.131	0.544	-0.736
y	0.544	3.335	-0.961
z	-0.736	-0.961	-0.205

Polar
3z²-r²	-0.410
x²-y²	-4.311
xy	0.544
xz	-0.736
yz	-0.961

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

	x	y	z
x	9.835	-1.075	0.013
y	-1.075	7.488	0.010
z	0.013	0.010	6.651

<r²> (average value of r²) Å²

<r²>	194.106
(<r²>)^1/2	13.932

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-323.323629
Energy at 298.15K
HF Energy	-323.323629
Nuclear repulsion energy	242.125056

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.25587	0.06834	0.05864

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.195	-0.917	0.181
C2	-1.755	0.457	-0.316
C3	-0.407	0.893	0.224
O4	0.578	-0.029	-0.284
N5	1.794	0.203	0.312
O6	2.577	-0.555	-0.144
H7	-3.179	-1.178	-0.218
H8	-2.262	-0.936	1.275
H9	-1.488	-1.691	-0.128
H10	-1.718	0.472	-1.412
H11	-2.484	1.219	-0.015
H12	-0.144	1.901	-0.113
H13	-0.383	0.863	1.318

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5257	2.5439	2.9483	4.1454	4.7973	1.0939	1.0956	1.0932	2.1664	2.1642	3.4972	2.7829
C2	1.5257		1.5157	2.3827	3.6130	4.4521	2.1706	2.1745	2.1724	1.0962	1.0968	2.1727	2.1726
C3	2.5439	1.5157		1.4408	2.3084	3.3373	3.4881	2.8086	2.8223	2.1375	2.1156	1.0948	1.0956
O4	2.9483	2.3827	1.4408		1.3740	2.0724	3.9293	3.3637	2.6558	2.6062	3.3168	2.0669	2.0696
N5	4.1454	3.6130	2.3084	1.3740		1.1815	5.1887	4.3214	3.8147	3.9213	4.4090	2.6111	2.4871
O6	4.7973	4.4521	3.3373	2.0724	1.1815		5.7908	5.0575	4.2212	4.5943	5.3645	3.6653	3.5931
H7	1.0939	2.1706	3.4881	3.9293	5.1887	5.7908		1.7689	1.7697	2.5064	2.5044	4.3246	3.7879
H8	1.0956	2.1745	2.8086	3.3637	4.3214	5.0575	1.7689		1.7710	3.0814	2.5216	3.8022	2.6018
H9	1.0932	2.1724	2.8223	2.6558	3.8147	4.2212	1.7697	1.7710		2.5254	3.0778	3.8347	3.1361
H10	2.1664	1.0962	2.1375	2.6062	3.9213	4.5943	2.5064	3.0814	2.5254		1.7593	2.4911	3.0643
H11	2.1642	1.0968	2.1156	3.3168	4.4090	5.3645	2.5044	2.5216	3.0778	1.7593		2.4389	2.5142
H12	3.4972	2.1727	1.0948	2.0669	2.6111	3.6653	4.3246	3.8022	3.8347	2.4911	2.4389		1.7840
H13	2.7829	2.1726	1.0956	2.0696	2.4871	3.5931	3.7879	2.6018	3.1361	3.0643	2.5142	1.7840

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	113.526	C1	C2	H10	110.359
C1	C2	H11	110.150	C2	C1	H7	110.832
C2	C1	H8	111.035	C2	C1	H9	111.013
C2	C3	O4	107.375	C2	C3	H12	111.656
C2	C3	H13	111.599	C3	C2	H10	108.780
C3	C2	H11	107.060	C3	O4	N5	110.165
O4	C3	H12	108.437	O4	C3	H13	108.601
O4	N5	O6	108.138	H7	C1	H8	107.787
H7	C1	H9	108.022	H8	C1	H9	108.018
H10	C2	H11	106.689	H12	C3	H13	109.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.555
2	C	-0.264
3	C	-0.142
4	O	-0.035
5	N	-0.200
6	O	-0.016
7	H	0.171
8	H	0.169
9	H	0.180
10	H	0.182
11	H	0.169
12	H	0.169
13	H	0.172

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

	x	y	z	Total
	2.768	-0.989	0.791	3.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.398	0.542	-0.737
y	0.542	-35.094	-0.961
z	-0.737	-0.961	-37.453

Traceless
	x	y	z
x	-3.124	0.542	-0.737
y	0.542	3.332	-0.961
z	-0.737	-0.961	-0.207

Polar
3z²-r²	-0.415
x²-y²	-4.304
xy	0.542
xz	-0.737
yz	-0.961

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

	x	y	z
x	9.836	-1.075	0.013
y	-1.075	7.488	0.010
z	0.013	0.010	6.651

<r²> (average value of r²) Å²

<r²>	194.122
(<r²>)^1/2	13.933

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

using model chemistry: HSEh1PBE/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
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All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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