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/6-311G**

	hartrees
Energy at 0K	-323.619028
Energy at 298.15K
HF Energy	-323.619028
Nuclear repulsion energy	235.313520

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3001	29.55
2	A'	3073	2939	29.40
3	A'	3053	2920	45.29
4	A'	3051	2918	3.21
5	A'	1806	1727	237.80
6	A'	1532	1465	15.17
7	A'	1516	1450	3.05
8	A'	1504	1439	2.19
9	A'	1440	1377	18.59
10	A'	1426	1364	5.94
11	A'	1345	1287	5.33
12	A'	1178	1127	8.45
13	A'	1103	1055	37.83
14	A'	1061	1015	2.21
15	A'	951	910	270.90
16	A'	895	856	314.52
17	A'	700	669	21.04
18	A'	405	387	0.24
19	A'	362	346	0.65
20	A'	161	154	0.54
21	A"	3133	2997	72.70
22	A"	3113	2977	0.63
23	A"	3097	2962	7.75
24	A"	1503	1437	9.33
25	A"	1333	1275	0.15
26	A"	1285	1229	0.71
27	A"	1195	1143	0.78
28	A"	908	868	1.33
29	A"	778	744	2.40
30	A"	231	220	0.07
31	A"	216	207	0.73
32	A"	102	97	1.67
33	A"	50i	48i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23270.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 22257.8 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/6-311G**

A	B	C
0.72746	0.04563	0.04400

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.952	2.168	0.000
C2	-1.511	0.706	0.000
C3	0.000	0.582	0.000
O4	0.323	-0.816	0.000
N5	1.673	-1.014	0.000
O6	1.954	-2.152	0.000
H7	-3.041	2.242	0.000
H8	-1.581	2.694	0.884
H9	-1.581	2.694	-0.884
H10	-1.906	0.190	-0.879
H11	-1.906	0.190	0.879
H12	0.432	1.052	0.889
H13	0.432	1.052	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5269	2.5150	3.7515	4.8237	5.8241	1.0916	1.0937	1.0937	2.1645	2.1645	2.7781	2.7781
C2	1.5269		1.5157	2.3824	3.6189	4.4916	2.1687	2.1768	2.1768	1.0935	1.0935	2.1642	2.1642
C3	2.5150	1.5157		1.4341	2.3125	3.3608	3.4650	2.7826	2.7826	2.1356	2.1356	1.0944	1.0944
O4	3.7515	2.3824	1.4341		1.3651	2.1092	4.5460	4.0893	4.0893	2.5988	2.5988	2.0713	2.0713
N5	4.8237	3.6189	2.3125	1.3651		1.1721	5.7299	5.0125	5.0125	3.8779	3.8779	2.5693	2.5693
O6	5.8241	4.4916	3.3608	2.1092	1.1721		6.6534	6.0636	6.0636	4.6006	4.6006	3.6573	3.6573
H7	1.0916	2.1687	3.4650	4.5460	5.7299	6.6534		1.7653	1.7653	2.5045	2.5045	3.7774	3.7774
H8	1.0937	2.1768	2.7826	4.0893	5.0125	6.0636	1.7653		1.7685	3.0794	2.5244	2.5978	3.1451
H9	1.0937	2.1768	2.7826	4.0893	5.0125	6.0636	1.7653	1.7685		2.5244	3.0794	3.1451	2.5978
H10	2.1645	1.0935	2.1356	2.5988	3.8779	4.6006	2.5045	3.0794	2.5244		1.7587	3.0556	2.4922
H11	2.1645	1.0935	2.1356	2.5988	3.8779	4.6006	2.5045	2.5244	3.0794	1.7587		2.4922	3.0556
H12	2.7781	2.1642	1.0944	2.0713	2.5693	3.6573	3.7774	2.5978	3.1451	3.0556	2.4922		1.7774
H13	2.7781	2.1642	1.0944	2.0713	2.5693	3.6573	3.7774	3.1451	2.5978	2.4922	3.0556	1.7774

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	111.498	C1	C2	H10	110.291
C1	C2	H11	110.291	C2	C1	H7	110.737
C2	C1	H8	111.258	C2	C1	H9	111.258
C2	C3	O4	107.701	C2	C3	H12	110.994
C2	C3	H13	110.994	C3	C2	H10	108.787
C3	C2	H11	108.787	C3	O4	N5	111.384
O4	C3	H12	109.266	O4	C3	H13	109.266
O4	N5	O6	112.248	H7	C1	H8	107.765
H7	C1	H9	107.765	H8	C1	H9	107.902
H10	C2	H11	107.062	H12	C3	H13	108.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.336
2	C	-0.280
3	C	-0.005
4	O	-0.286
5	N	0.206
6	O	-0.187
7	H	0.131
8	H	0.118
9	H	0.118
10	H	0.136
11	H	0.136
12	H	0.125
13	H	0.125

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

	x	y	z	Total
	-1.420	2.513	0.000	2.886
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.910	1.673	0.000
y	1.673	-39.742	0.000
z	0.000	0.000	-34.608

Traceless
	x	y	z
x	-0.734	1.673	0.000
y	1.673	-3.483	0.000
z	0.000	0.000	4.218

Polar
3z²-r²	8.435
x²-y²	1.833
xy	1.673
xz	0.000
yz	0.000

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

	x	y	z
x	8.179	-2.091	0.000
y	-2.091	8.465	0.000
z	0.000	0.000	5.707

<r²> (average value of r²) Å²

<r²>	242.358
(<r²>)^1/2	15.568

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-323.621149
Energy at 298.15K	-323.630309
HF Energy	-323.621149
Nuclear repulsion energy	243.069424

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3001	29.83
2	A	3131	2995	41.24
3	A	3127	2991	27.07
4	A	3099	2964	11.60
5	A	3064	2931	27.25
6	A	3057	2924	18.69
7	A	3052	2919	22.05
8	A	1811	1732	247.11
9	A	1516	1450	11.47
10	A	1509	1443	8.94
11	A	1498	1433	3.81
12	A	1492	1427	2.49
13	A	1433	1370	7.55
14	A	1421	1359	9.09
15	A	1390	1329	1.21
16	A	1319	1261	8.65
17	A	1309	1252	9.30
18	A	1197	1145	10.86
19	A	1130	1081	17.04
20	A	1106	1058	27.22
21	A	1028	983	7.65
22	A	952	911	132.74
23	A	888	849	7.06
24	A	877	839	340.52
25	A	803	768	17.80
26	A	644	616	19.64
27	A	469	449	6.08
28	A	396	379	2.47
29	A	294	281	0.82
30	A	253	242	0.68
31	A	185	177	0.43
32	A	114	109	1.06
33	A	65	62	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23382.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 22364.9 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/6-311G**

A	B	C
0.24871	0.07062	0.05982

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.757	1.165	0.064
C2	1.769	-0.336	-0.198
C3	0.512	-1.032	0.288
O4	-0.628	-0.551	-0.435
N5	-1.506	0.125	0.427
O6	-2.417	0.548	-0.168
H7	2.676	1.632	-0.295
H8	1.666	1.377	1.134
H9	0.917	1.642	-0.446
H10	1.888	-0.531	-1.268
H11	2.622	-0.804	0.305
H12	0.561	-2.110	0.121
H13	0.341	-0.844	1.353

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5242	2.5354	2.9807	3.4446	4.2259	1.0920	1.0941	1.0925	2.1612	2.1648	3.4873	2.7756
C2	1.5242		1.5175	2.4186	3.3667	4.2787	2.1694	2.1727	2.1680	1.0941	1.0955	2.1701	2.1693
C3	2.5354	1.5175		1.4327	2.3300	3.3583	3.4819	2.8017	2.8019	2.1374	2.1226	1.0921	1.0949
O4	2.9807	2.4186	1.4327		1.4045	2.1165	3.9630	3.3825	2.6824	2.6504	3.3428	2.0373	2.0550
N5	3.4446	3.3667	2.3300	1.4045		1.1670	4.5044	3.4828	2.9892	3.8507	4.2334	3.0593	2.2821
O6	4.2259	4.2787	3.3583	2.1165	1.1670		5.2091	4.3647	3.5196	4.5725	5.2386	4.0013	3.4432
H7	1.0920	2.1694	3.4819	3.9630	4.5044	5.2091		1.7688	1.7661	2.4996	2.5104	4.3189	3.7820
H8	1.0941	2.1727	2.8017	3.3825	3.4828	4.3647	1.7688		1.7683	3.0759	2.5220	3.7956	2.5955
H9	1.0925	2.1680	2.8019	2.6824	2.9892	3.5196	1.7661	1.7683		2.5181	3.0752	3.8107	3.1221
H10	2.1612	1.0941	2.1374	2.6504	3.8507	4.5725	2.4996	3.0759	2.5181		1.7579	2.4869	3.0602
H11	2.1648	1.0955	2.1226	3.3428	4.2334	5.2386	2.5104	2.5220	3.0752	1.7579		2.4468	2.5105
H12	3.4873	2.1701	1.0921	2.0373	3.0593	4.0013	4.3189	3.7956	3.8107	2.4869	2.4468		1.7804
H13	2.7756	2.1693	1.0949	2.0550	2.2821	3.4432	3.7820	2.5955	3.1221	3.0602	2.5105	1.7804

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	112.930	C1	C2	H10	110.176
C1	C2	H11	110.383	C2	C1	H7	110.957
C2	C1	H8	111.090	C2	C1	H9	110.806
C2	C3	O4	110.097	C2	C3	H12	111.482
C2	C3	H13	111.255	C3	C2	H10	108.772
C3	C2	H11	107.553	C3	O4	N5	110.414
O4	C3	H12	106.814	O4	C3	H13	108.039
O4	N5	O6	110.446	H7	C1	H8	108.028
H7	C1	H9	107.891	H8	C1	H9	107.935
H10	C2	H11	106.805	H12	C3	H13	108.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.337
2	C	-0.253
3	C	-0.053
4	O	-0.273
5	N	0.203
6	O	-0.185
7	H	0.126
8	H	0.118
9	H	0.126
10	H	0.135
11	H	0.124
12	H	0.141
13	H	0.128

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

	x	y	z	Total
	2.449	-0.884	0.781	2.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.648	0.470	-0.766
y	0.470	-34.845	-0.993
z	-0.766	-0.993	-36.910

Traceless
	x	y	z
x	-2.771	0.470	-0.766
y	0.470	2.935	-0.993
z	-0.766	-0.993	-0.164

Polar
3z²-r²	-0.327
x²-y²	-3.804
xy	0.470
xz	-0.766
yz	-0.993

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

	x	y	z
x	9.046	-1.089	0.025
y	-1.089	6.974	-0.038
z	0.025	-0.038	6.038

<r²> (average value of r²) Å²

<r²>	190.534
(<r²>)^1/2	13.803

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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