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	hartrees
Energy at 0K	-321.684303
Energy at 298.15K	-321.693248
HF Energy	-321.684303
Nuclear repulsion energy	239.252371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3022	8.61
2	A	3188	3020	14.17
3	A	3163	2996	19.52
4	A	3139	2973	0.00
5	A	3136	2971	4.27
6	A	3077	2915	8.85
7	A	3074	2912	4.11
8	A	1582	1498	19.31
9	A	1560	1478	10.37
10	A	1558	1476	0.25
11	A	1546	1465	3.61
12	A	1525	1445	106.23
13	A	1475	1397	11.03
14	A	1458	1381	19.52
15	A	1416	1341	8.30
16	A	1382	1309	48.08
17	A	1246	1180	24.39
18	A	1191	1128	33.79
19	A	1178	1116	13.51
20	A	994	942	1.65
21	A	984	932	88.93
22	A	974	922	0.12
23	A	922	873	350.55
24	A	881	835	32.23
25	A	589	558	0.78
26	A	491	465	0.30
27	A	407	385	6.23
28	A	328	310	0.04
29	A	303	287	0.67
30	A	240	227	0.03
31	A	221	210	0.43
32	A	189	179	0.87
33	A	51	48	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.542	-0.000	-1.372
C2	0.827	0.000	-0.314
H3	2.536	1.315	-0.494
H4	1.789	1.281	1.125
H5	0.992	2.155	-0.202
C6	1.588	1.274	0.050
H7	2.538	-1.313	-0.494
H8	0.994	-2.155	-0.202
H9	1.791	-1.280	1.124
C10	1.589	-1.273	0.050
O11	-0.423	-0.001	0.476
O12	-2.609	-0.000	0.155
N13	-1.565	0.000	-0.463

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0952	2.5449	3.0704	2.4932	2.1765	2.5448	2.4933	3.0705	2.1765	2.0845	3.5017	2.2948
C2	1.0952		2.1642	2.1534	2.1644	1.5280	2.1642	2.1644	2.1534	1.5280	1.4786	3.4679	2.3967
H3	2.5449	2.1642		1.7827	1.7821	1.0938	2.6286	3.8086	3.1480	2.8093	3.3807	5.3504	4.3072
H4	3.0704	2.1534	1.7827		1.7773	1.0935	3.1484	3.7682	2.5615	2.7787	2.6378	4.6827	3.9261
H5	2.4932	2.1644	1.7821	1.7773		1.0931	3.8086	4.3103	3.7682	3.4893	2.6664	4.2120	3.3543
C6	2.1765	1.5280	1.0938	1.0935	1.0931		2.8094	3.4893	2.7786	2.5475	2.4188	4.3876	3.4392
H7	2.5448	2.1642	2.6286	3.1484	3.8086	2.8094		1.7821	1.7827	1.0938	3.3806	5.3512	4.3080
H8	2.4933	2.1644	3.8086	3.7682	4.3103	3.4893	1.7821		1.7773	1.0931	2.6661	4.2137	3.3562
H9	3.0705	2.1534	3.1480	2.5615	3.7682	2.7786	1.7827	1.7773		1.0935	2.6379	4.6839	3.9273
C10	2.1765	1.5280	2.8093	2.7787	3.4893	2.5475	1.0938	1.0931	1.0935		2.4187	4.3886	3.4404
O11	2.0845	1.4786	3.3807	2.6378	2.6664	2.4188	3.3806	2.6661	2.6379	2.4187		2.2097	1.4789
O12	3.5017	3.4679	5.3504	4.6827	4.2120	4.3876	5.3512	4.2137	4.6839	4.3886	2.2097		1.2134
N13	2.2948	2.3967	4.3072	3.9261	3.3543	3.4392	4.3080	3.3562	3.9273	3.4404	1.4789	1.2134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	111.063	H1	C2	C10	111.064
H1	C2	O11	107.233	C2	C6	H3	110.173
C2	C6	H4	109.336	C2	C6	H5	110.230
C2	C10	H7	110.171	C2	C10	H8	110.228
C2	C10	H9	109.338	C2	O11	N13	108.271
H3	C6	H4	109.179	H3	C6	H5	109.155
H4	C6	H5	108.741	C6	C2	C10	112.934
C6	C2	O11	107.113	H7	C10	H8	109.156
H7	C10	H9	109.179	H8	C10	H9	108.741
C10	C2	O11	107.107	O11	N13	O12	109.932

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

using model chemistry: M06-2X/3-21G*

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	0.221
2	C	-0.041
3	H	0.199
4	H	0.215
5	H	0.212
6	C	-0.554
7	H	0.199
8	H	0.212
9	H	0.215
10	C	-0.554
11	O	-0.384
12	O	-0.268
13	N	0.329

	x	y	z	Total
	2.484	0.001	-1.092	2.713
CHELPG
AIM
ESP

	x	y	z
x	9.312	-0.000	-0.075
y	-0.000	5.282	-0.000
z	-0.075	-0.000	5.088

<r²>	196.575
(<r²>)^1/2	14.021

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

using model chemistry: M06-2X/3-21G*

States and conformations

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