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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-323.662087
Energy at 298.15K
HF Energy	-323.662087
Nuclear repulsion energy	233.233189

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3006	29.88
2	A'	3053	2944	52.49
3	A'	3045	2936	9.15
4	A'	3038	2929	18.41
5	A'	1740	1678	250.01
6	A'	1522	1468	13.91
7	A'	1511	1457	1.68
8	A'	1500	1447	2.84
9	A'	1424	1373	6.96
10	A'	1414	1363	16.07
11	A'	1333	1286	12.26
12	A'	1155	1114	5.30
13	A'	1058	1020	19.76
14	A'	1035	998	8.69
15	A'	927	894	104.84
16	A'	839	809	468.38
17	A'	665	641	34.55
18	A'	388	374	0.02
19	A'	350	337	1.49
20	A'	155	149	0.52
21	A"	3114	3003	75.27
22	A"	3098	2987	0.13
23	A"	3080	2969	0.56
24	A"	1508	1454	8.99
25	A"	1319	1271	0.02
26	A"	1265	1220	0.37
27	A"	1181	1139	0.94
28	A"	897	865	1.16
29	A"	764	736	1.87
30	A"	238	229	0.01
31	A"	211	203	1.03
32	A"	97	94	1.82
33	A"	49i	47i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 22995.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 22172.1 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 B3LYP/6-31+G**

A	B	C
0.72133	0.04474	0.04315

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.948	2.205	0.000
C2	-1.515	0.734	0.000
C3	0.000	0.591	0.000
O4	0.304	-0.829	0.000
N5	1.696	-1.039	0.000
O6	1.951	-2.196	0.000
H7	-3.039	2.287	0.000
H8	-1.576	2.733	0.885
H9	-1.576	2.733	-0.885
H10	-1.919	0.220	-0.880
H11	-1.919	0.220	0.880
H12	0.445	1.048	0.891
H13	0.445	1.048	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5337	2.5297	3.7783	4.8795	5.8799	1.0941	1.0960	1.0960	2.1712	2.1712	2.8031	2.8031
C2	1.5337		1.5216	2.3979	3.6683	4.5383	2.1760	2.1873	2.1873	1.0962	1.0962	2.1754	2.1754
C3	2.5297	1.5216		1.4522	2.3532	3.4024	3.4801	2.8025	2.8025	2.1438	2.1438	1.0956	1.0956
O4	3.7783	2.3979	1.4522		1.4081	2.1406	4.5698	4.1235	4.1235	2.6112	2.6112	2.0823	2.0823
N5	4.8795	3.6683	2.3532	1.4081		1.1841	5.7870	5.0718	5.0718	3.9287	3.9287	2.5923	2.5923
O6	5.8799	4.5383	3.4024	2.1406	1.1841		6.7080	6.1252	6.1252	4.6469	4.6469	3.6862	3.6862
H7	1.0941	2.1760	3.4801	4.5698	5.7870	6.7080		1.7675	1.7675	2.5097	2.5097	3.8032	3.8032
H8	1.0960	2.1873	2.8025	4.1235	5.0718	6.1252	1.7675		1.7709	3.0900	2.5360	2.6307	3.1744
H9	1.0960	2.1873	2.8025	4.1235	5.0718	6.1252	1.7675	1.7709		2.5360	3.0900	3.1744	2.6307
H10	2.1712	1.0962	2.1438	2.6112	3.9287	4.6469	2.5097	3.0900	2.5360		1.7599	3.0676	2.5047
H11	2.1712	1.0962	2.1438	2.6112	3.9287	4.6469	2.5097	2.5360	3.0900	1.7599		2.5047	3.0676
H12	2.8031	2.1754	1.0956	2.0823	2.5923	3.6862	3.8032	2.6307	3.1744	3.0676	2.5047		1.7822
H13	2.8031	2.1754	1.0956	2.0823	2.5923	3.6862	3.8032	3.1744	2.6307	2.5047	3.0676	1.7822

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	111.780	C1	C2	H10	110.187
C1	C2	H11	110.187	C2	C1	H7	110.692
C2	C1	H8	111.477	C2	C1	H9	111.477
C2	C3	O4	107.461	C2	C3	H12	111.404
C2	C3	H13	111.404	C3	C2	H10	108.876
C3	C2	H11	108.876	C3	O4	N5	110.707
O4	C3	H12	108.829	O4	C3	H13	108.829
O4	N5	O6	111.044	H7	C1	H8	107.620
H7	C1	H9	107.620	H8	C1	H9	107.773
H10	C2	H11	106.792	H12	C3	H13	108.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.504
2	C	-0.116
3	C	-0.189
4	O	-0.087
5	N	-0.162
6	O	-0.009
7	H	0.156
8	H	0.149
9	H	0.149
10	H	0.158
11	H	0.158
12	H	0.149
13	H	0.149

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

	x	y	z	Total
	-1.583	2.752	0.000	3.174
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.663	1.679	0.000
y	1.679	-40.659	0.000
z	0.000	0.000	-35.363

Traceless
	x	y	z
x	-0.652	1.679	0.000
y	1.679	-3.646	0.000
z	0.000	0.000	4.298

Polar
3z²-r²	8.595
x²-y²	1.996
xy	1.679
xz	0.000
yz	0.000

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

	x	y	z
x	9.084	-2.185	0.000
y	-2.185	9.352	0.000
z	0.000	0.000	6.252

<r²> (average value of r²) Å²

<r²>	247.025
(<r²>)^1/2	15.717

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-323.663062
Energy at 298.15K	-323.672027
HF Energy	-323.663062
Nuclear repulsion energy	239.789300

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3008	30.18
2	A	3111	3000	39.89
3	A	3107	2996	20.92
4	A	3075	2965	16.71
5	A	3053	2943	27.52
6	A	3041	2932	23.69
7	A	3035	2926	21.67
8	A	1745	1682	267.40
9	A	1512	1458	8.58
10	A	1506	1452	9.43
11	A	1493	1439	3.30
12	A	1484	1431	2.74
13	A	1424	1373	7.14
14	A	1400	1350	12.40
15	A	1382	1333	3.23
16	A	1305	1258	3.36
17	A	1289	1242	10.17
18	A	1185	1142	8.91
19	A	1114	1074	4.81
20	A	1074	1035	19.19
21	A	999	963	10.65
22	A	932	899	69.29
23	A	869	838	3.84
24	A	828	798	372.21
25	A	780	752	61.57
26	A	610	588	30.63
27	A	450	434	7.87
28	A	377	364	2.44
29	A	283	273	1.13
30	A	236	227	0.70
31	A	182	175	0.41
32	A	110	106	1.09
33	A	52	50	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23080.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 22254.1 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 B3LYP/6-31+G**

A	B	C
0.25828	0.06560	0.05684

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.232	-0.916	0.181
C2	-1.770	0.459	-0.319
C3	-0.413	0.893	0.225
O4	0.587	-0.029	-0.282
N5	1.818	0.201	0.313
O6	2.612	-0.557	-0.145
H7	-3.220	-1.165	-0.221
H8	-2.304	-0.935	1.275
H9	-1.537	-1.702	-0.125
H10	-1.731	0.472	-1.415
H11	-2.494	1.228	-0.022
H12	-0.150	1.902	-0.109
H13	-0.390	0.865	1.320

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5348	2.5663	2.9916	4.2042	4.8685	1.0946	1.0963	1.0935	2.1741	2.1700	3.5164	2.8045
C2	1.5348		1.5249	2.4066	3.6524	4.5010	2.1792	2.1837	2.1825	1.0967	1.0974	2.1797	2.1809
C3	2.5663	1.5249		1.4513	2.3378	3.3745	3.5088	2.8317	2.8497	2.1460	2.1223	1.0950	1.0956
O4	2.9916	2.4066	1.4513		1.3872	2.0973	3.9727	3.4061	2.7081	2.6281	3.3373	2.0735	2.0784
N5	4.2042	3.6524	2.3378	1.3872		1.1887	5.2472	4.3828	3.8820	3.9572	4.4457	2.6352	2.5161
O6	4.8685	4.5010	3.3745	2.0973	1.1887		5.8636	5.1307	4.3037	4.6404	5.4101	3.6974	3.6298
H7	1.0946	2.1792	3.5088	3.9727	5.2472	5.8636		1.7691	1.7694	2.5141	2.5087	4.3409	3.8084
H8	1.0963	2.1837	2.8317	3.4061	4.3828	5.1307	1.7691		1.7713	3.0892	2.5294	3.8214	2.6277
H9	1.0935	2.1825	2.8497	2.7081	3.8820	4.3037	1.7694	1.7713		2.5360	3.0848	3.8620	3.1613
H10	2.1741	1.0967	2.1460	2.6281	3.9572	4.6404	2.5141	3.0892	2.5360		1.7585	2.5002	3.0717
H11	2.1700	1.0974	2.1223	3.3373	4.4457	5.4101	2.5087	2.5294	3.0848	1.7585		2.4407	2.5225
H12	3.5164	2.1797	1.0950	2.0735	2.6352	3.6974	4.3409	3.8214	3.8620	2.5002	2.4407		1.7822
H13	2.8045	2.1809	1.0956	2.0784	2.5161	3.6298	3.8084	2.6277	3.1613	3.0717	2.5225	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	114.017	C1	C2	H10	110.309
C1	C2	H11	109.946	C2	C1	H7	110.839
C2	C1	H8	111.092	C2	C1	H9	111.169
C2	C3	O4	107.890	C2	C3	H12	111.547
C2	C3	H13	111.608	C3	C2	H10	108.787
C3	C2	H11	106.927	C3	O4	N5	110.874
O4	C3	H12	108.226	O4	C3	H13	108.572
O4	N5	O6	108.772	H7	C1	H8	107.694
H7	C1	H9	107.931	H8	C1	H9	107.970
H10	C2	H11	106.538	H12	C3	H13	108.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.496
2	C	-0.205
3	C	-0.091
4	O	-0.067
5	N	-0.205
6	O	0.003
7	H	0.149
8	H	0.148
9	H	0.162
10	H	0.158
11	H	0.145
12	H	0.147
13	H	0.151

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

	x	y	z	Total
	2.706	-0.959	0.842	2.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.640	0.498	-0.763
y	0.498	-35.390	-0.900
z	-0.763	-0.900	-37.786

Traceless
	x	y	z
x	-3.052	0.498	-0.763
y	0.498	3.323	-0.900
z	-0.763	-0.900	-0.271

Polar
3z²-r²	-0.542
x²-y²	-4.250
xy	0.498
xz	-0.763
yz	-0.900

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

	x	y	z
x	10.153	-1.117	-0.015
y	-1.117	7.584	0.013
z	-0.015	0.013	6.755

<r²> (average value of r²) Å²

<r²>	199.442
(<r²>)^1/2	14.122

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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