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	hartrees
Energy at 0K	-323.625568
Energy at 298.15K	-323.634522
HF Energy	-323.625568
Nuclear repulsion energy	244.236766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3005	46.65
2	A	3141	3004	28.95
3	A	3138	3002	14.71
4	A	3135	2999	0.55
5	A	3070	2936	8.32
6	A	3057	2924	10.11
7	A	3054	2921	18.37
8	A	1805	1727	262.45
9	A	1513	1447	8.43
10	A	1503	1438	8.28
11	A	1492	1428	0.96
12	A	1487	1423	0.16
13	A	1426	1364	22.17
14	A	1415	1353	24.80
15	A	1387	1327	24.95
16	A	1367	1308	2.03
17	A	1216	1163	20.21
18	A	1184	1133	29.13
19	A	1173	1122	9.74
20	A	1005	961	8.05
21	A	953	912	0.00
22	A	940	899	1.01
23	A	921	881	341.00
24	A	873	835	275.92
25	A	641	613	6.05
26	A	497	476	1.57
27	A	436	417	4.79
28	A	332	317	0.90
29	A	297	284	0.73
30	A	242	231	0.79
31	A	230	220	0.02
32	A	184	176	0.48
33	A	20	19	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.545	0.000	-1.362
C2	0.806	-0.000	-0.299
H3	2.509	1.311	-0.481
H4	1.763	1.305	1.128
H5	0.971	2.153	-0.213
C6	1.557	1.272	0.055
H7	2.510	-1.310	-0.482
H8	0.972	-2.153	-0.214
H9	1.763	-1.305	1.127
C10	1.558	-1.271	0.055
O11	-0.441	-0.001	0.434
O12	-2.539	-0.000	0.157
N13	-1.532	0.001	-0.441

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0942	2.5198	3.0635	2.4770	2.1561	2.5199	2.4770	3.0635	2.1561	2.0487	3.4377	2.2723
C2	1.0942		2.1570	2.1578	2.1607	1.5190	2.1570	2.1607	2.1578	1.5190	1.4460	3.3753	2.3421
H3	2.5198	2.1570		1.7736	1.7734	1.0928	2.6211	3.7986	3.1605	2.8035	3.3551	5.2540	4.2482
H4	3.0635	2.1578	1.7736		1.7726	1.0928	3.1602	3.7921	2.6103	2.7985	2.6537	4.5991	3.8756
H5	2.4770	2.1607	1.7734	1.7726		1.0917	3.7986	4.3052	3.7921	3.4841	2.6546	4.1341	3.3089
C6	2.1561	1.5190	1.0928	1.0928	1.0917		2.8034	3.4841	2.7986	2.5428	2.3988	4.2903	3.3773
H7	2.5199	2.1570	2.6211	3.1602	3.7986	2.8034		1.7734	1.7736	1.0928	3.3551	5.2543	4.2491
H8	2.4770	2.1607	3.7986	3.7921	4.3052	3.4841	1.7734		1.7726	1.0917	2.6546	4.1347	3.3107
H9	3.0635	2.1578	3.1605	2.6103	3.7921	2.7986	1.7736	1.7726		1.0928	2.6535	4.5992	3.8764
C10	2.1561	1.5190	2.8035	2.7985	3.4841	2.5428	1.0928	1.0917	1.0928		2.3987	4.2906	3.3783
O11	2.0487	1.4460	3.3551	2.6537	2.6546	2.3988	3.3551	2.6546	2.6535	2.3987		2.1162	1.3988
O12	3.4377	3.3753	5.2540	4.5991	4.1341	4.2903	5.2543	4.1347	4.5992	4.2906	2.1162		1.1708
N13	2.2723	2.3421	4.2482	3.8756	3.3089	3.3773	4.2491	3.3107	3.8764	3.3783	1.3988	1.1708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.131	H1	C2	C10	110.133
H1	C2	O11	106.694	C2	C6	H3	110.281
C2	C6	H4	110.347	C2	C6	H5	110.648
C2	C10	H7	110.282	C2	C10	H8	110.649
C2	C10	H9	110.347	C2	O11	N13	110.820
H3	C6	H4	108.482	H3	C6	H5	108.544
H4	C6	H5	108.475	C6	C2	C10	113.649
C6	C2	O11	107.978	H7	C10	H8	108.544
H7	C10	H9	108.481	H8	C10	H9	108.474
C10	C2	O11	107.973	O11	N13	O12	110.576

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)

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

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.132
2	C	-0.054
3	H	0.120
4	H	0.128
5	H	0.127
6	C	-0.286
7	H	0.120
8	H	0.127
9	H	0.128
10	C	-0.286
11	O	-0.268
12	O	-0.190
13	N	0.201

	x	y	z	Total
	2.709	0.001	-0.819	2.831
CHELPG
AIM
ESP

	x	y	z
x	9.917	-0.000	-0.033
y	-0.000	6.510	-0.000
z	-0.033	-0.000	6.066

<r²>	190.474
(<r²>)^1/2	13.801

All results from a given calculation for CH3CH(CH3)ONO (Isopropyl nitrite)

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

States and conformations

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)