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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-323.653309
Energy at 298.15K
HF Energy	-323.653309
Nuclear repulsion energy	235.664008

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3003	26.64
2	A'	3076	2940	29.83
3	A'	3058	2923	37.24
4	A'	3055	2921	7.19
5	A'	1789	1710	236.93
6	A'	1535	1468	14.57
7	A'	1519	1453	2.55
8	A'	1507	1441	2.28
9	A'	1442	1379	20.90
10	A'	1430	1367	2.10
11	A'	1351	1292	6.21
12	A'	1177	1125	7.89
13	A'	1101	1052	37.05
14	A'	1059	1012	1.90
15	A'	951	909	234.46
16	A'	892	853	366.81
17	A'	700	670	20.66
18	A'	406	388	0.16
19	A'	363	347	0.87
20	A'	163	156	0.54
21	A"	3135	2997	64.62
22	A"	3115	2978	1.54
23	A"	3097	2961	5.90
24	A"	1503	1436	7.95
25	A"	1338	1279	0.11
26	A"	1288	1232	0.57
27	A"	1199	1146	0.62
28	A"	912	871	1.01
29	A"	779	744	2.43
30	A"	224	214	0.37
31	A"	216	206	0.37
32	A"	109	104	1.45
33	A"	46i	44i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23291.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 22266.4 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 wB97X-D/cc-pVTZ

A	B	C
0.72982	0.04575	0.04411

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.935	2.176	0.000
C2	-1.508	0.714	0.000
C3	0.000	0.579	0.000
O4	0.317	-0.818	0.000
N5	1.665	-1.022	0.000
O6	1.944	-2.159	0.000
H7	-3.020	2.260	0.000
H8	-1.560	2.697	0.882
H9	-1.560	2.697	-0.882
H10	-1.908	0.204	-0.877
H11	-1.908	0.204	0.877
H12	0.434	1.047	0.886
H13	0.434	1.047	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5236	2.5086	3.7463	4.8147	5.8169	1.0889	1.0908	1.0908	2.1590	2.1590	2.7692	2.7692
C2	1.5236		1.5135	2.3821	3.6158	4.4906	2.1636	2.1712	2.1712	1.0908	1.0908	2.1595	2.1595
C3	2.5086	1.5135		1.4329	2.3095	3.3579	3.4567	2.7740	2.7740	2.1330	2.1330	1.0916	1.0916
O4	3.7463	2.3821	1.4329		1.3632	2.1085	4.5403	4.0810	4.0810	2.6003	2.6003	2.0682	2.0682
N5	4.8147	3.6158	2.3095	1.3632		1.1706	5.7203	5.0002	5.0002	3.8771	3.8771	2.5651	2.5651
O6	5.8169	4.4906	3.3579	2.1085	1.1706		6.6465	6.0523	6.0523	4.6030	4.6030	3.6527	3.6527
H7	1.0889	2.1636	3.4567	4.5403	5.7203	6.6465		1.7613	1.7613	2.4976	2.4976	3.7665	3.7665
H8	1.0908	2.1712	2.7740	4.0810	5.0002	6.0523	1.7613		1.7640	3.0713	2.5176	2.5875	3.1338
H9	1.0908	2.1712	2.7740	4.0810	5.0002	6.0523	1.7613	1.7640		2.5176	3.0713	3.1338	2.5875
H10	2.1590	1.0908	2.1330	2.6003	3.8771	4.6030	2.4976	3.0713	2.5176		1.7543	3.0498	2.4885
H11	2.1590	1.0908	2.1330	2.6003	3.8771	4.6030	2.4976	2.5176	3.0713	1.7543		2.4885	3.0498
H12	2.7692	2.1595	1.0916	2.0682	2.5651	3.6527	3.7665	2.5875	3.1338	3.0498	2.4885		1.7720
H13	2.7692	2.1595	1.0916	2.0682	2.5651	3.6527	3.7665	3.1338	2.5875	2.4885	3.0498	1.7720

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	111.381	C1	C2	H10	110.245
C1	C2	H11	110.245	C2	C1	H7	110.727
C2	C1	H8	111.213	C2	C1	H9	111.213
C2	C3	O4	107.866	C2	C3	H12	110.946
C2	C3	H13	110.946	C3	C2	H10	108.900
C3	C2	H11	108.900	C3	O4	N5	111.356
O4	C3	H12	109.272	O4	C3	H13	109.272
O4	N5	O6	112.421	H7	C1	H8	107.812
H7	C1	H9	107.812	H8	C1	H9	107.913
H10	C2	H11	107.056	H12	C3	H13	108.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	C	-0.161
3	C	0.021
4	O	-0.182
5	N	0.117
6	O	-0.129
7	H	0.100
8	H	0.086
9	H	0.086
10	H	0.098
11	H	0.098
12	H	0.073
13	H	0.073

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

	x	y	z	Total
	-1.466	2.464	0.000	2.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.801	1.605	0.000
y	1.605	-39.569	0.000
z	0.000	0.000	-34.586

Traceless
	x	y	z
x	-0.724	1.605	0.000
y	1.605	-3.375	0.000
z	0.000	0.000	4.099

Polar
3z²-r²	8.197
x²-y²	1.767
xy	1.605
xz	0.000
yz	0.000

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

	x	y	z
x	8.691	-2.134	0.000
y	-2.134	9.013	0.000
z	0.000	0.000	6.124

<r²> (average value of r²) Å²

<r²>	241.707
(<r²>)^1/2	15.547

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-323.654974
Energy at 298.15K	-323.664174
HF Energy	-323.654974
Nuclear repulsion energy	243.191492

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3000	27.81
2	A	3132	2994	41.54
3	A	3125	2988	19.55
4	A	3100	2964	11.11
5	A	3067	2932	28.63
6	A	3061	2926	16.89
7	A	3057	2922	18.50
8	A	1792	1713	244.08
9	A	1519	1452	10.82
10	A	1514	1447	5.93
11	A	1502	1436	5.06
12	A	1497	1431	1.75
13	A	1438	1375	6.53
14	A	1422	1359	9.56
15	A	1397	1335	1.33
16	A	1322	1264	6.01
17	A	1310	1252	11.41
18	A	1201	1148	10.98
19	A	1134	1084	15.09
20	A	1105	1056	27.04
21	A	1029	983	7.71
22	A	956	914	116.40
23	A	886	847	6.65
24	A	875	837	363.91
25	A	808	772	20.63
26	A	645	617	19.78
27	A	470	449	6.07
28	A	398	380	2.59
29	A	296	283	0.76
30	A	252	241	0.52
31	A	188	179	0.28
32	A	122	117	0.89
33	A	68	65	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23412.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 22382.1 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 wB97X-D/cc-pVTZ

A	B	C
0.25095	0.07018	0.05962

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.778	1.156	0.063
C2	1.766	-0.342	-0.202
C3	0.506	-1.023	0.292
O4	-0.634	-0.548	-0.432
N5	-1.509	0.134	0.425
O6	-2.425	0.545	-0.168
H7	2.701	1.607	-0.300
H8	1.697	1.365	1.131
H9	0.945	1.647	-0.439
H10	1.876	-0.537	-1.271
H11	2.613	-0.821	0.294
H12	0.552	-2.100	0.135
H13	0.341	-0.827	1.354

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5214	2.5331	2.9942	3.4612	4.2533	1.0892	1.0912	1.0898	2.1574	2.1587	3.4799	2.7680
C2	1.5214		1.5152	2.4194	3.3685	4.2838	2.1641	2.1673	2.1649	1.0914	1.0925	2.1631	2.1652
C3	2.5331	1.5152		1.4314	2.3272	3.3554	3.4761	2.7968	2.8023	2.1346	2.1169	1.0898	1.0920
O4	2.9942	2.4194	1.4314		1.4026	2.1150	3.9723	3.3964	2.7035	2.6460	3.3382	2.0334	2.0537
N5	3.4612	3.3685	2.3272	1.4026		1.1661	4.5184	3.5059	3.0092	3.8452	4.2336	3.0532	2.2820
O6	4.2533	4.2838	3.3554	2.1150	1.1661		5.2357	4.3987	3.5552	4.5698	5.2404	3.9934	3.4420
H7	1.0892	2.1641	3.4761	3.9723	4.5184	5.2357		1.7646	1.7617	2.4939	2.5017	4.3071	3.7718
H8	1.0912	2.1673	2.7968	3.3964	3.5059	4.3987	1.7646		1.7636	3.0688	2.5141	3.7827	2.5867
H9	1.0898	2.1649	2.8023	2.7035	3.0092	3.5552	1.7617	1.7636		2.5156	3.0680	3.8109	3.1138
H10	2.1574	1.0914	2.1346	2.6460	3.8452	4.5698	2.4939	3.0688	2.5156		1.7526	2.4848	3.0544
H11	2.1587	1.0925	2.1169	3.3382	4.2336	5.2404	2.5017	2.5141	3.0680	1.7526		2.4312	2.5076
H12	3.4799	2.1631	1.0898	2.0334	3.0532	3.9934	4.3071	3.7827	3.8109	2.4848	2.4312		1.7752
H13	2.7680	2.1652	1.0920	2.0537	2.2820	3.4420	3.7718	2.5867	3.1138	3.0544	2.5076	1.7752

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	113.060	C1	C2	H10	110.230
C1	C2	H11	110.268	C2	C1	H7	110.894
C2	C1	H8	111.032	C2	C1	H9	110.921
C2	C3	O4	110.355	C2	C3	H12	111.221
C2	C3	H13	111.262	C3	C2	H10	108.871
C3	C2	H11	107.436	C3	O4	N5	110.397
O4	C3	H12	106.736	O4	C3	H13	108.202
O4	N5	O6	110.509	H7	C1	H8	108.050
H7	C1	H9	107.893	H8	C1	H9	107.918
H10	C2	H11	106.740	H12	C3	H13	108.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	C	-0.144
3	C	-0.018
4	O	-0.186
5	N	0.118
6	O	-0.132
7	H	0.098
8	H	0.090
9	H	0.096
10	H	0.096
11	H	0.089
12	H	0.099
13	H	0.080

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

	x	y	z	Total
	2.455	-0.873	0.705	2.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.520	0.443	-0.709
y	0.443	-34.843	-0.965
z	-0.709	-0.965	-36.758

Traceless
	x	y	z
x	-2.720	0.443	-0.709
y	0.443	2.796	-0.965
z	-0.709	-0.965	-0.076

Polar
3z²-r²	-0.153
x²-y²	-3.677
xy	0.443
xz	-0.709
yz	-0.965

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

	x	y	z
x	9.534	-1.014	0.024
y	-1.014	7.462	-0.016
z	0.024	-0.016	6.470

<r²> (average value of r²) Å²

<r²>	190.976
(<r²>)^1/2	13.819

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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