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	hartrees
Energy at 0K	-321.974128
Energy at 298.15K	-321.982913
Nuclear repulsion energy	243.978429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3036	12.28
2	A	3093	3035	8.29
3	A	3085	3027	20.11
4	A	3081	3023	0.25
5	A	2998	2942	7.51
6	A	2996	2940	8.13
7	A	2971	2915	10.57
8	A	1761	1728	255.53
9	A	1469	1441	9.79
10	A	1453	1426	10.85
11	A	1442	1415	0.52
12	A	1437	1410	0.41
13	A	1374	1348	16.93
14	A	1370	1345	36.57
15	A	1324	1300	0.21
16	A	1323	1298	20.64
17	A	1180	1158	12.46
18	A	1159	1138	5.14
19	A	1155	1133	38.14
20	A	971	952	3.04
21	A	926	908	0.62
22	A	907	890	2.38
23	A	906	889	112.54
24	A	842	826	306.03
25	A	600	588	22.40
26	A	483	474	1.91
27	A	427	419	3.83
28	A	316	310	0.96
29	A	286	281	1.66
30	A	219	215	1.33
31	A	208	205	0.09
32	A	195	192	0.12
33	A	51	50	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.512	-0.000	-1.366
C2	0.800	0.000	-0.295
H3	2.507	1.296	-0.503
H4	1.779	1.286	1.130
H5	0.964	2.153	-0.206
C6	1.553	1.257	0.050
H7	2.506	-1.297	-0.504
H8	0.963	-2.153	-0.205
H9	1.781	-1.286	1.130
C10	1.553	-1.257	0.050
O11	-0.424	-0.000	0.445
O12	-2.548	-0.000	0.152
N13	-1.525	0.000	-0.441

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1095	2.5312	3.0809	2.4874	2.1610	2.5304	2.4876	3.0809	2.1608	2.0388	3.4160	2.2368
C2	1.1095		2.1535	2.1548	2.1613	1.5055	2.1536	2.1613	2.1550	1.5056	1.4300	3.3777	2.3290
H3	2.5312	2.1535		1.7877	1.7900	1.1033	2.5935	3.7910	3.1401	2.7816	3.3418	5.2596	4.2352
H4	3.0809	2.1548	1.7877		1.7893	1.1041	3.1423	3.7786	2.5722	2.7729	2.6410	4.6189	3.8774
H5	2.4874	2.1613	1.7900	1.7893		1.1023	3.7913	4.3065	3.7787	3.4707	2.6431	4.1350	3.2988
C6	2.1610	1.5055	1.1033	1.1041	1.1023		2.7824	3.4706	2.7724	2.5148	2.3757	4.2906	3.3602
H7	2.5304	2.1536	2.5935	3.1423	3.7913	2.7824		1.7899	1.7878	1.1032	3.3418	5.2592	4.2348
H8	2.4876	2.1613	3.7910	3.7786	4.3065	3.4706	1.7899		1.7892	1.1023	2.6422	4.1342	3.2985
H9	3.0809	2.1550	3.1401	2.5722	3.7787	2.7724	1.7878	1.7892		1.1041	2.6418	4.6201	3.8785
C10	2.1608	1.5056	2.7816	2.7729	3.4707	2.5148	1.1032	1.1023	1.1041		2.3757	4.2906	3.3604
O11	2.0388	1.4300	3.3418	2.6410	2.6431	2.3757	3.3418	2.6422	2.6418	2.3757		2.1446	1.4132
O12	3.4160	3.3777	5.2596	4.6189	4.1350	4.2906	5.2592	4.1342	4.6201	4.2906	2.1446		1.1829
N13	2.2368	2.3290	4.2352	3.8774	3.2988	3.3602	4.2348	3.2985	3.8785	3.3604	1.4132	1.1829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.545	H1	C2	C10	110.526
H1	C2	O11	106.122	C2	C6	H3	110.327
C2	C6	H4	110.378	C2	C6	H5	111.002
C2	C10	H7	110.330	C2	C10	H8	110.993
C2	C10	H9	110.386	C2	O11	N13	110.000
H3	C6	H4	108.171	H3	C6	H5	108.500
H4	C6	H5	108.381	C6	C2	C10	113.273
C6	C2	O11	108.031	H7	C10	H8	108.497
H7	C10	H9	108.180	H8	C10	H9	108.373
C10	C2	O11	108.025	O11	N13	O12	111.088

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

using model chemistry: LSDA/6-31G*

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	0.176
2	C	0.050
3	H	0.182
4	H	0.189
5	H	0.191
6	C	-0.535
7	H	0.182
8	H	0.191
9	H	0.189
10	C	-0.535
11	O	-0.280
12	O	-0.224
13	N	0.222

	x	y	z	Total
	2.676	0.000	-0.584	2.739
CHELPG
AIM
ESP

	x	y	z
x	10.191	0.000	0.009
y	0.000	6.227	0.000
z	0.009	0.000	5.860

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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