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/cc-pVTZ

	hartrees
Energy at 0K	-323.421711
Energy at 298.15K	-323.430764
HF Energy	-323.421711
Nuclear repulsion energy	242.584333

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3008	24.33
2	A	3122	3000	35.23
3	A	3106	2986	20.14
4	A	3085	2965	12.83
5	A	3052	2933	33.11
6	A	3049	2930	20.14
7	A	3047	2928	8.38
8	A	1793	1723	256.29
9	A	1501	1442	8.36
10	A	1495	1437	10.04
11	A	1483	1426	3.16
12	A	1473	1416	2.55
13	A	1416	1361	7.20
14	A	1399	1344	8.10
15	A	1380	1326	0.81
16	A	1307	1256	4.41
17	A	1291	1241	10.67
18	A	1189	1143	10.29
19	A	1124	1081	10.79
20	A	1103	1060	24.43
21	A	1018	978	6.50
22	A	936	900	113.84
23	A	887	853	1.37
24	A	855	822	357.73
25	A	784	753	22.62
26	A	630	606	31.77
27	A	457	439	6.15
28	A	386	371	3.16
29	A	285	274	0.74
30	A	239	230	0.58
31	A	184	177	0.45
32	A	109	105	0.82
33	A	53	51	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23182.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 22281.0 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 HSEh1PBE/cc-pVTZ

A	B	C
0.26059	0.06789	0.05855

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.457	-2.069	0.105
N2	-1.551	0.139	0.420
O3	-2.502	0.498	-0.159
O4	-0.624	-0.431	-0.442
C5	1.783	-0.385	-0.192
H6	1.906	-0.596	-1.257
H7	2.591	-0.911	0.324
C8	0.478	-0.992	0.283
H9	0.313	-0.808	1.347
H10	2.828	1.507	-0.304
H11	1.825	1.330	1.135
H12	1.078	1.647	-0.431
C13	1.884	1.108	0.067

Atom - Atom Distances (Å)

	H1	N2	O3	O4	C5	H6	H7	C8	H9	H10	H11	H12	C13
H1		3.0015	3.9262	2.0366	2.1630	2.4743	2.4373	1.0916	1.7756	4.3095	3.8056	3.8050	3.4827
N2	3.0015		1.1690	1.3886	3.4300	3.9123	4.2749	2.3272	2.2879	4.6450	3.6512	3.1477	3.5866
O3	3.9262	1.1690		2.1148	4.3748	4.6726	5.3066	3.3606	3.4494	5.4269	4.5925	3.7692	4.4338
O4	2.0366	1.3886	2.1148		2.4196	2.6629	3.3393	1.4324	2.0542	3.9613	3.4039	2.6859	2.9862
C5	2.1630	3.4300	4.3748	2.4196		1.0930	1.0939	1.5152	2.1701	2.1646	2.1692	2.1643	1.5193
H6	2.4743	3.9123	4.6726	2.6629	1.0930		1.7517	2.1372	3.0607	2.4864	3.0729	2.5300	2.1590
H7	2.4373	4.2749	5.3066	3.3393	1.0939	1.7517		2.1153	2.5000	2.5095	2.5039	3.0670	2.1554
C8	1.0916	2.3272	3.3606	1.4324	1.5152	2.1372	2.1153		1.0930	3.4802	2.8166	2.7987	2.5365
H9	1.7756	2.2879	3.4494	2.0542	2.1701	3.0607	2.5000	1.0930		3.7968	2.6276	3.1269	2.7893
H10	4.3095	4.6450	5.4269	3.9613	2.1646	2.4864	2.5095	3.4802	3.7968		1.7636	1.7611	1.0904
H11	3.8056	3.6512	4.5925	3.4039	2.1692	3.0729	2.5039	2.8166	2.6276	1.7636		1.7648	1.0925
H12	3.8050	3.1477	3.7692	2.6859	2.1643	2.5300	3.0670	2.7987	3.1269	1.7611	1.7648		1.0903
C13	3.4827	3.5866	4.4338	2.9862	1.5193	2.1590	2.1554	2.5365	2.7893	1.0904	1.0925	1.0903

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	135.898	C1	C2	H10	64.480
C1	C2	H11	68.992	C2	C1	H7	103.137
C2	C1	H8	43.099	C2	C1	H9	49.466
C2	C3	O4	37.728	C2	C3	H12	49.992
C2	C3	H13	38.065	C3	C2	H10	126.823
C3	C2	H11	138.497	C3	O4	N5	149.438
O4	C3	H12	44.013	O4	C3	H13	35.782
O4	N5	O6	90.453	H7	C1	H8	60.040
H7	C1	H9	70.824	H8	C1	H9	35.658
H10	C2	H11	20.377	H12	C3	H13	12.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.100
2	N	0.108
3	O	-0.127
4	O	-0.174
5	C	-0.159
6	H	0.099
7	H	0.092
8	C	-0.014
9	H	0.072
10	H	0.106
11	H	0.095
12	H	0.103
13	C	-0.301

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

	x	y	z	Total
	2.397	-0.877	0.682	2.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.635	0.502	-0.615
y	0.502	-34.894	-0.790
z	-0.615	-0.790	-36.953

Traceless
	x	y	z
x	-2.712	0.502	-0.615
y	0.502	2.901	-0.790
z	-0.615	-0.790	-0.189

Polar
3z²-r²	-0.377
x²-y²	-3.742
xy	0.502
xz	-0.615
yz	-0.790

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

	x	y	z
x	9.774	-1.001	-0.009
y	-1.001	7.466	-0.026
z	-0.009	-0.026	6.499

<r²> (average value of r²) Å²

<r²>	194.013
(<r²>)^1/2	13.929

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-323.421711
Energy at 298.15K	-323.430764
HF Energy	-323.421711
Nuclear repulsion energy	242.587507

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3008	24.34
2	A	3122	3000	35.23
3	A	3107	2986	20.04
4	A	3085	2965	12.87
5	A	3052	2934	32.66
6	A	3049	2930	20.56
7	A	3047	2928	8.34
8	A	1793	1723	256.04
9	A	1501	1442	8.36
10	A	1495	1437	10.05
11	A	1483	1426	3.16
12	A	1473	1416	2.56
13	A	1416	1361	7.19
14	A	1399	1344	8.07
15	A	1380	1326	0.81
16	A	1306	1256	4.42
17	A	1291	1241	10.71
18	A	1189	1143	10.35
19	A	1124	1081	10.65
20	A	1102	1060	24.42
21	A	1018	978	6.49
22	A	936	900	114.51
23	A	887	853	1.36
24	A	856	822	357.73
25	A	784	753	22.33
26	A	630	606	31.45
27	A	457	439	6.10
28	A	386	371	3.16
29	A	286	274	0.74
30	A	239	230	0.58
31	A	185	177	0.45
32	A	109	105	0.82
33	A	52	50	0.02

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ

A	B	C
0.26054	0.06790	0.05855

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.189	-0.912	0.180
C2	-1.750	0.458	-0.312
C3	-0.404	0.885	0.224
O4	0.576	-0.031	-0.290
N5	1.789	0.202	0.311
O6	2.568	-0.550	-0.141
H7	-3.171	-1.172	-0.217
H8	-2.253	-0.933	1.271
H9	-1.484	-1.682	-0.130
H10	-1.715	0.476	-1.404
H11	-2.475	1.218	-0.008
H12	-0.142	1.893	-0.105
H13	-0.378	0.850	1.315

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5211	2.5338	2.9405	4.1329	4.7816	1.0905	1.0923	1.0898	2.1597	2.1579	3.4839	2.7697
C2	1.5211		1.5108	2.3776	3.6024	4.4375	2.1646	2.1669	2.1649	1.0927	1.0934	2.1646	2.1644
C3	2.5338	1.5108		1.4364	2.2978	3.3199	3.4761	2.7971	2.8077	2.1301	2.1105	1.0916	1.0924
O4	2.9405	2.3776	1.4364		1.3730	2.0633	3.9179	3.3553	2.6451	2.5981	3.3091	2.0618	2.0648
N5	4.1329	3.6024	2.2978	1.3730		1.1736	5.1732	4.3065	3.8016	3.9108	4.3944	2.6001	2.4741
O6	4.7816	4.4375	3.3199	2.0633	1.1736		5.7728	5.0382	4.2067	4.5818	5.3453	3.6487	3.5718
H7	1.0905	2.1646	3.4761	3.9179	5.1732	5.7728		1.7641	1.7649	2.4993	2.4986	4.3101	3.7728
H8	1.0923	2.1669	2.7971	3.3553	4.3065	5.0382	1.7641		1.7654	3.0712	2.5125	3.7860	2.5879
H9	1.0898	2.1649	2.8077	2.6451	3.8016	4.2067	1.7649	1.7654		2.5174	3.0679	3.8184	3.1181
H10	2.1597	1.0927	2.1301	2.5981	3.9108	4.5818	2.4993	3.0712	2.5174		1.7544	2.4835	3.0533
H11	2.1579	1.0934	2.1105	3.3091	4.3944	5.3453	2.4986	2.5125	3.0679	1.7544		2.4298	2.5064
H12	3.4839	2.1646	1.0916	2.0618	2.6001	3.6487	4.3101	3.7860	3.8184	2.4835	2.4298		1.7776
H13	2.7697	2.1644	1.0924	2.0648	2.4741	3.5718	3.7728	2.5879	3.1181	3.0533	2.5064	1.7776

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	113.376	C1	C2	H10	110.363
C1	C2	H11	110.173	C2	C1	H7	110.883
C2	C1	H8	110.956	C2	C1	H9	110.950
C2	C3	O4	107.525	C2	C3	H12	111.548
C2	C3	H13	111.479	C3	C2	H10	108.738
C3	C2	H11	107.184	C3	O4	N5	109.728
O4	C3	H12	108.521	O4	C3	H13	108.708
O4	N5	O6	107.982	H7	C1	H8	107.834
H7	C1	H9	108.087	H8	C1	H9	108.002
H10	C2	H11	106.745	H12	C3	H13	108.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.301
2	C	-0.159
3	C	-0.014
4	O	-0.174
5	N	0.108
6	O	-0.127
7	H	0.106
8	H	0.095
9	H	0.103
10	H	0.099
11	H	0.092
12	H	0.101
13	H	0.072

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

	x	y	z	Total
	2.400	-0.878	0.681	2.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.639	0.502	-0.616
y	0.502	-34.894	-0.793
z	-0.616	-0.793	-36.952

Traceless
	x	y	z
x	-2.717	0.502	-0.616
y	0.502	2.901	-0.793
z	-0.616	-0.793	-0.185

Polar
3z²-r²	-0.370
x²-y²	-3.745
xy	0.502
xz	-0.616
yz	-0.793

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

	x	y	z
x	9.773	-1.001	-0.008
y	-1.001	7.466	-0.026
z	-0.008	-0.026	6.499

<r²> (average value of r²) Å²

<r²>	194.002
(<r²>)^1/2	13.928

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

using model chemistry: HSEh1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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