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-pVDZ

	hartrees
Energy at 0K	-323.554464
Energy at 298.15K
HF Energy	-323.554464
Nuclear repulsion energy	234.924850

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3007	27.63
2	A'	3087	2941	30.75
3	A'	3072	2927	26.12
4	A'	3064	2919	21.67
5	A'	1789	1704	242.05
6	A'	1535	1462	15.36
7	A'	1522	1450	3.33
8	A'	1511	1439	2.68
9	A'	1441	1372	18.62
10	A'	1432	1364	7.75
11	A'	1346	1282	6.17
12	A'	1175	1120	9.10
13	A'	1098	1046	37.76
14	A'	1061	1011	3.93
15	A'	960	915	427.81
16	A'	912	868	187.82
17	A'	703	670	6.40
18	A'	408	389	0.69
19	A'	362	345	0.42
20	A'	161	154	0.66
21	A"	3152	3002	67.92
22	A"	3134	2986	0.06
23	A"	3120	2972	4.25
24	A"	1508	1437	10.22
25	A"	1333	1270	0.07
26	A"	1284	1223	0.53
27	A"	1196	1139	0.80
28	A"	908	865	1.24
29	A"	776	739	1.95
30	A"	229	218	0.13
31	A"	215	205	0.94
32	A"	101	96	1.88
33	A"	47i	44i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23352.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 22245.2 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-pVDZ

A	B	C
0.72577	0.04551	0.04388

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.956	2.172	0.000
C2	-1.514	0.709	0.000
C3	0.000	0.588	0.000
O4	0.325	-0.813	0.000
N5	1.675	-1.020	0.000
O6	1.959	-2.165	0.000
H7	-3.047	2.245	0.000
H8	-1.587	2.700	0.886
H9	-1.587	2.700	-0.886
H10	-1.911	0.194	-0.880
H11	-1.911	0.194	0.880
H12	0.433	1.058	0.890
H13	0.433	1.058	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5287	2.5177	3.7572	4.8350	5.8438	1.0930	1.0950	1.0950	2.1664	2.1664	2.7828	2.7828
C2	1.5287		1.5185	2.3869	3.6270	4.5083	2.1700	2.1801	2.1801	1.0950	1.0950	2.1685	2.1685
C3	2.5177	1.5185		1.4377	2.3216	3.3792	3.4684	2.7865	2.7865	2.1406	2.1406	1.0955	1.0955
O4	3.7572	2.3869	1.4377		1.3652	2.1214	4.5518	4.0963	4.0963	2.6053	2.6053	2.0739	2.0739
N5	4.8350	3.6270	2.3216	1.3652		1.1801	5.7405	5.0261	5.0261	3.8863	3.8863	2.5789	2.5789
O6	5.8438	4.5083	3.3792	2.1214	1.1801		6.6718	6.0855	6.0855	4.6172	4.6172	3.6755	3.6755
H7	1.0930	2.1700	3.4684	4.5518	5.7405	6.6718		1.7673	1.7673	2.5047	2.5047	3.7831	3.7831
H8	1.0950	2.1801	2.7865	4.0963	5.0261	6.0855	1.7673		1.7710	3.0832	2.5274	2.6035	3.1512
H9	1.0950	2.1801	2.7865	4.0963	5.0261	6.0855	1.7673	1.7710		2.5274	3.0832	3.1512	2.6035
H10	2.1664	1.0950	2.1406	2.6053	3.8863	4.6172	2.5047	3.0832	2.5274		1.7609	3.0617	2.4980
H11	2.1664	1.0950	2.1406	2.6053	3.8863	4.6172	2.5047	2.5274	3.0832	1.7609		2.4980	3.0617
H12	2.7828	2.1685	1.0955	2.0739	2.5789	3.6755	3.7831	2.6035	3.1512	3.0617	2.4980		1.7800
H13	2.7828	2.1685	1.0955	2.0739	2.5789	3.6755	3.7831	3.1512	2.6035	2.4980	3.0617	1.7800

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	111.430	C1	C2	H10	110.224
C1	C2	H11	110.224	C2	C1	H7	110.633
C2	C1	H8	111.313	C2	C1	H9	111.313
C2	C3	O4	107.662	C2	C3	H12	111.076
C2	C3	H13	111.076	C3	C2	H10	108.902
C3	C2	H11	108.902	C3	O4	N5	111.818
O4	C3	H12	109.164	O4	C3	H13	109.164
O4	N5	O6	112.708	H7	C1	H8	107.747
H7	C1	H9	107.747	H8	C1	H9	107.930
H10	C2	H11	107.041	H12	C3	H13	108.663

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.525
2	C	-0.176
3	C	-0.199
4	O	-0.105
5	N	-0.118
6	O	-0.031
7	H	0.170
8	H	0.159
9	H	0.159
10	H	0.172
11	H	0.172
12	H	0.162
13	H	0.162

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

	x	y	z	Total
	-1.692	2.826	0.000	3.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.468	1.847	0.000
y	1.847	-40.370	0.000
z	0.000	0.000	-34.960

Traceless
	x	y	z
x	-0.803	1.847	0.000
y	1.847	-3.656	0.000
z	0.000	0.000	4.459

Polar
3z²-r²	8.918
x²-y²	1.902
xy	1.847
xz	0.000
yz	0.000

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

	x	y	z
x	8.740	-1.999	0.000
y	-1.999	9.017	0.000
z	0.000	0.000	6.194

<r²> (average value of r²) Å²

<r²>	243.272
(<r²>)^1/2	15.597

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-323.556006
Energy at 298.15K	-323.565191
HF Energy	-323.556006
Nuclear repulsion energy	242.596227

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3004	28.93
2	A	3153	3003	25.99
3	A	3146	2997	33.20
4	A	3116	2969	11.49
5	A	3083	2937	26.92
6	A	3070	2925	20.30
7	A	3065	2920	24.33
8	A	1792	1707	251.23
9	A	1522	1450	12.76
10	A	1516	1444	8.05
11	A	1504	1433	4.98
12	A	1499	1428	2.88
13	A	1442	1373	7.98
14	A	1424	1357	10.34
15	A	1393	1327	1.71
16	A	1321	1258	10.29
17	A	1309	1247	11.50
18	A	1200	1143	13.08
19	A	1131	1077	14.94
20	A	1106	1054	30.14
21	A	1027	979	9.54
22	A	960	914	203.51
23	A	896	854	293.49
24	A	887	845	14.70
25	A	807	769	5.50
26	A	650	619	7.12
27	A	471	448	4.76
28	A	397	379	2.88
29	A	296	282	0.72
30	A	247	236	0.58
31	A	187	178	0.36
32	A	118	112	1.00
33	A	69	66	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23478.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 22365.4 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-pVDZ

A	B	C
0.24755	0.07035	0.05956

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.779	1.162	0.065
C2	1.770	-0.340	-0.207
C3	0.512	-1.030	0.293
O4	-0.636	-0.554	-0.428
N5	-1.510	0.134	0.427
O6	-2.433	0.549	-0.171
H7	2.705	1.617	-0.297
H8	1.697	1.369	1.138
H9	0.943	1.657	-0.438
H10	1.878	-0.532	-1.280
H11	2.623	-0.820	0.288
H12	0.555	-2.110	0.129
H13	0.348	-0.837	1.359

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5264	2.5422	3.0030	3.4644	4.2623	1.0933	1.0954	1.0939	2.1653	2.1659	3.4940	2.7786
C2	1.5264		1.5198	2.4254	3.3738	4.2958	2.1707	2.1756	2.1733	1.0955	1.0968	2.1730	2.1731
C3	2.5422	1.5198		1.4361	2.3360	3.3726	3.4878	2.8061	2.8174	2.1420	2.1223	1.0934	1.0959
O4	3.0030	2.4254	1.4361		1.4028	2.1241	3.9860	3.4047	2.7164	2.6538	3.3473	2.0372	2.0600
N5	3.4644	3.3738	2.3360	1.4028		1.1751	4.5259	3.5092	3.0138	3.8509	4.2439	3.0639	2.2944
O6	4.2623	4.2958	3.3726	2.1241	1.1751		5.2485	4.4089	3.5628	4.5800	5.2580	4.0109	3.4634
H7	1.0933	2.1707	3.4878	3.9860	4.5259	5.2485		1.7706	1.7675	2.5037	2.5077	4.3236	3.7846
H8	1.0954	2.1756	2.8061	3.4047	3.5092	4.4089	1.7706		1.7706	3.0807	2.5244	3.7981	2.5959
H9	1.0939	2.1733	2.8174	2.7164	3.0138	3.5628	1.7675	1.7706		2.5240	3.0795	3.8287	3.1316
H10	2.1653	1.0955	2.1420	2.6538	3.8509	4.5800	2.5037	3.0807	2.5240		1.7596	2.4948	3.0658
H11	2.1659	1.0968	2.1223	3.3473	4.2439	5.2580	2.5077	2.5244	3.0795	1.7596		2.4426	2.5152
H12	3.4940	2.1730	1.0934	2.0372	3.0639	4.0109	4.3236	3.7981	3.8287	2.4948	2.4426		1.7822
H13	2.7786	2.1731	1.0959	2.0600	2.2944	3.4634	3.7846	2.5959	3.1316	3.0658	2.5152	1.7822

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	113.135	C1	C2	H10	110.263
C1	C2	H11	110.241	C2	C1	H7	110.827
C2	C1	H8	111.097	C2	C1	H9	111.003
C2	C3	O4	110.243	C2	C3	H12	111.467
C2	C3	H13	111.331	C3	C2	H10	108.894
C3	C2	H11	107.301	C3	O4	N5	110.737
O4	C3	H12	106.501	O4	C3	H13	108.143
O4	N5	O6	110.652	H7	C1	H8	107.996
H7	C1	H9	107.824	H8	C1	H9	107.957
H10	C2	H11	106.766	H12	C3	H13	108.982

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.520
2	C	-0.261
3	C	-0.100
4	O	-0.073
5	N	-0.181
6	O	-0.017
7	H	0.164
8	H	0.160
9	H	0.171
10	H	0.172
11	H	0.159
12	H	0.163
13	H	0.163

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

	x	y	z	Total
	2.838	-0.994	0.816	3.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.359	0.482	-0.827
y	0.482	-35.055	-1.119
z	-0.827	-1.119	-37.256

Traceless
	x	y	z
x	-3.204	0.482	-0.827
y	0.482	3.253	-1.119
z	-0.827	-1.119	-0.049

Polar
3z²-r²	-0.097
x²-y²	-4.305
xy	0.482
xz	-0.827
yz	-1.119

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

	x	y	z
x	9.601	-1.075	0.045
y	-1.075	7.470	0.016
z	0.045	0.016	6.612

<r²> (average value of r²) Å²

<r²>	191.524
(<r²>)^1/2	13.839

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

using model chemistry: wB97X-D/cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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