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/6-31G*

	hartrees
Energy at 0K	-323.533521
Energy at 298.15K
HF Energy	-323.533521
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3001	27.22
2	A'	3094	2935	29.36
3	A'	3077	2918	37.47
4	A'	3074	2916	6.09
5	A'	1805	1712	206.62
6	A'	1557	1477	13.24
7	A'	1545	1465	2.48
8	A'	1534	1455	1.97
9	A'	1456	1381	17.91
10	A'	1453	1378	9.23
11	A'	1360	1290	8.58
12	A'	1186	1125	7.57
13	A'	1109	1052	39.08
14	A'	1068	1013	2.28
15	A'	971	921	412.80
16	A'	919	871	141.24
17	A'	702	666	8.11
18	A'	408	387	0.67
19	A'	362	344	0.31
20	A'	161	153	0.52
21	A"	3157	2995	69.94
22	A"	3138	2976	1.72
23	A"	3122	2962	7.26
24	A"	1533	1455	9.01
25	A"	1346	1277	0.01
26	A"	1297	1230	0.37
27	A"	1208	1146	0.69
28	A"	914	867	1.46
29	A"	779	739	2.24
30	A"	233	221	0.08
31	A"	217	206	0.74
32	A"	101	96	1.64
33	A"	59i	56i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23495.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 22285.9 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/6-31G*

A	B	C
0.72354	0.04558	0.04394

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.963	2.162	0.000
C2	-1.514	0.700	0.000
C3	0.000	0.583	0.000
O4	0.327	-0.813	0.000
N5	1.681	-1.005	0.000
O6	1.960	-2.152	0.000
H7	-3.054	2.230	0.000
H8	-1.594	2.691	0.886
H9	-1.594	2.691	-0.886
H10	-1.909	0.182	-0.881
H11	-1.909	0.182	0.881
H12	0.432	1.057	0.889
H13	0.432	1.057	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5286	2.5185	3.7541	4.8275	5.8304	1.0938	1.0957	1.0957	2.1671	2.1671	2.7830	2.7830
C2	1.5286		1.5186	2.3835	3.6217	4.4948	2.1708	2.1801	2.1801	1.0955	1.0955	2.1689	2.1689
C3	2.5185	1.5186		1.4346	2.3127	3.3651	3.4699	2.7869	2.7869	2.1405	2.1405	1.0960	1.0960
O4	3.7541	2.3835	1.4346		1.3676	2.1114	4.5492	4.0932	4.0932	2.6015	2.6015	2.0734	2.0734
N5	4.8275	3.6217	2.3127	1.3676		1.1807	5.7349	5.0170	5.0170	3.8827	3.8827	2.5694	2.5694
O6	5.8304	4.4948	3.3651	2.1114	1.1807		6.6591	6.0719	6.0719	4.6036	4.6036	3.6637	3.6637
H7	1.0938	2.1708	3.4699	4.5492	5.7349	6.6591		1.7689	1.7689	2.5060	2.5060	3.7842	3.7842
H8	1.0957	2.1801	2.7869	4.0932	5.0170	6.0719	1.7689		1.7720	3.0842	2.5280	2.6027	3.1505
H9	1.0957	2.1801	2.7869	4.0932	5.0170	6.0719	1.7689	1.7720		2.5280	3.0842	3.1505	2.6027
H10	2.1671	1.0955	2.1405	2.6015	3.8827	4.6036	2.5060	3.0842	2.5280		1.7614	3.0623	2.4990
H11	2.1671	1.0955	2.1405	2.6015	3.8827	4.6036	2.5060	2.5280	3.0842	1.7614		2.4990	3.0623
H12	2.7830	2.1689	1.0960	2.0734	2.5694	3.6637	3.7842	2.6027	3.1505	3.0623	2.4990		1.7785
H13	2.7830	2.1689	1.0960	2.0734	2.5694	3.6637	3.7842	3.1505	2.6027	2.4990	3.0623	1.7785

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	111.480	C1	C2	H10	110.255
C1	C2	H11	110.255	C2	C1	H7	110.647
C2	C1	H8	111.275	C2	C1	H9	111.275
C2	C3	O4	107.589	C2	C3	H12	111.069
C2	C3	H13	111.069	C3	C2	H10	108.858
C3	C2	H11	108.858	C3	O4	N5	111.225
O4	C3	H12	109.313	O4	C3	H13	109.313
O4	N5	O6	111.692	H7	C1	H8	107.785
H7	C1	H9	107.785	H8	C1	H9	107.921
H10	C2	H11	107.012	H12	C3	H13	108.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.510
2	C	-0.327
3	C	-0.056
4	O	-0.374
5	N	0.304
6	O	-0.262
7	H	0.180
8	H	0.169
9	H	0.169
10	H	0.181
11	H	0.181
12	H	0.173
13	H	0.173

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

	x	y	z	Total
	-1.557	2.589	0.000	3.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.600	1.832	0.000
y	1.832	-39.210	0.000
z	0.000	0.000	-34.331

Traceless
	x	y	z
x	-0.830	1.832	0.000
y	1.832	-3.245	0.000
z	0.000	0.000	4.074

Polar
3z²-r²	8.149
x²-y²	1.610
xy	1.832
xz	0.000
yz	0.000

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

	x	y	z
x	7.739	-2.004	0.000
y	-2.004	7.934	0.000
z	0.000	0.000	5.455

<r²> (average value of r²) Å²

<r²>	242.459
(<r²>)^1/2	15.571

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-323.535775
Energy at 298.15K	-323.544936
HF Energy	-323.535775
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3000	28.11
2	A	3156	2993	41.93
3	A	3151	2989	21.07
4	A	3123	2962	12.96
5	A	3088	2929	26.44
6	A	3078	2920	18.20
7	A	3076	2917	20.84
8	A	1811	1718	219.09
9	A	1547	1467	10.53
10	A	1539	1460	7.98
11	A	1528	1449	2.38
12	A	1522	1444	2.07
13	A	1461	1386	6.79
14	A	1439	1365	12.42
15	A	1410	1338	2.59
16	A	1333	1264	6.65
17	A	1320	1252	11.09
18	A	1212	1149	11.42
19	A	1142	1083	18.32
20	A	1115	1057	29.12
21	A	1034	981	8.15
22	A	969	919	198.33
23	A	904	857	264.59
24	A	893	847	2.68
25	A	812	770	5.66
26	A	651	617	8.54
27	A	473	448	4.13
28	A	398	378	2.96
29	A	296	281	0.63
30	A	254	241	0.65
31	A	187	177	0.38
32	A	115	109	0.89
33	A	69	65	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23632.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 22415.1 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/6-31G*

A	B	C
0.24727	0.07075	0.05985

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.757	1.166	0.063
C2	1.769	-0.337	-0.199
C3	0.510	-1.033	0.289
O4	-0.630	-0.554	-0.435
N5	-1.499	0.131	0.431
O6	-2.420	0.546	-0.170
H7	2.680	1.632	-0.296
H8	1.664	1.379	1.134
H9	0.917	1.644	-0.450
H10	1.888	-0.532	-1.271
H11	2.623	-0.805	0.306
H12	0.558	-2.113	0.122
H13	0.339	-0.844	1.356

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5257	2.5382	2.9839	3.4361	4.2294	1.0940	1.0959	1.0944	2.1636	2.1672	3.4918	2.7792
C2	1.5257		1.5197	2.4203	3.3608	4.2813	2.1712	2.1754	2.1710	1.0959	1.0973	2.1736	2.1730
C3	2.5382	1.5197		1.4326	2.3255	3.3594	3.4859	2.8038	2.8065	2.1417	2.1258	1.0940	1.0963
O4	2.9839	2.4203	1.4326		1.4049	2.1176	3.9685	3.3850	2.6873	2.6535	3.3457	2.0377	2.0565
N5	3.4361	3.3608	2.3255	1.4049		1.1754	4.4987	3.4718	2.9828	3.8483	4.2288	3.0595	2.2766
O6	4.2294	4.2813	3.3594	2.1176	1.1754		5.2156	4.3673	3.5238	4.5757	5.2427	4.0027	3.4453
H7	1.0940	2.1712	3.4859	3.9685	4.4987	5.2156		1.7721	1.7698	2.5021	2.5113	4.3242	3.7866
H8	1.0959	2.1754	2.8038	3.3850	3.4718	4.3673	1.7721		1.7713	3.0801	2.5254	3.7997	2.5974
H9	1.0944	2.1710	2.8065	2.6873	2.9828	3.5238	1.7698	1.7713		2.5207	3.0795	3.8169	3.1280
H10	2.1636	1.0959	2.1417	2.6535	3.8483	4.5757	2.5021	3.0801	2.5207		1.7610	2.4920	3.0658
H11	2.1672	1.0973	2.1258	3.3457	4.2288	5.2427	2.5113	2.5254	3.0795	1.7610		2.4510	2.5144
H12	3.4918	2.1736	1.0940	2.0377	3.0595	4.0027	4.3242	3.7997	3.8169	2.4920	2.4510		1.7829
H13	2.7792	2.1730	1.0963	2.0565	2.2766	3.4453	3.7866	2.5974	3.1280	3.0658	2.5144	1.7829

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	112.904	C1	C2	H10	110.155
C1	C2	H11	110.357	C2	C1	H7	110.875
C2	C1	H8	111.089	C2	C1	H9	110.827
C2	C3	O4	110.092	C2	C3	H12	111.489
C2	C3	H13	111.295	C3	C2	H10	108.847
C3	C2	H11	107.541	C3	O4	N5	110.075
O4	C3	H12	106.740	O4	C3	H13	108.083
O4	N5	O6	109.986	H7	C1	H8	108.038
H7	C1	H9	107.942	H8	C1	H9	107.939
H10	C2	H11	106.818	H12	C3	H13	108.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.507
2	C	-0.316
3	C	-0.085
4	O	-0.354
5	N	0.295
6	O	-0.258
7	H	0.175
8	H	0.167
9	H	0.179
10	H	0.178
11	H	0.166
12	H	0.184
13	H	0.177

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

	x	y	z	Total
	2.551	-0.920	0.744	2.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.380	0.458	-0.707
y	0.458	-34.430	-0.981
z	-0.707	-0.981	-36.366

Traceless
	x	y	z
x	-2.982	0.458	-0.707
y	0.458	2.943	-0.981
z	-0.707	-0.981	0.039

Polar
3z²-r²	0.078
x²-y²	-3.950
xy	0.458
xz	-0.707
yz	-0.981

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

	x	y	z
x	8.624	-1.101	0.041
y	-1.101	6.540	-0.015
z	0.041	-0.015	5.683

<r²> (average value of r²) Å²

<r²>	190.269
(<r²>)^1/2	13.794

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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