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	hartrees
Energy at 0K	-323.653460
Energy at 298.15K	-323.662299
Nuclear repulsion energy	242.227387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3013	26.84
2	A	3134	3011	16.04
3	A	3131	3008	44.26
4	A	3124	3002	0.43
5	A	3058	2938	9.95
6	A	3054	2934	12.19
7	A	3050	2931	15.24
8	A	1761	1692	243.02
9	A	1523	1464	5.62
10	A	1509	1450	5.09
11	A	1501	1442	0.24
12	A	1495	1437	0.41
13	A	1433	1377	7.41
14	A	1420	1364	13.57
15	A	1378	1324	33.24
16	A	1375	1321	6.16
17	A	1213	1165	14.96
18	A	1168	1123	25.15
19	A	1160	1115	9.70
20	A	978	939	6.95
21	A	950	913	0.05
22	A	941	904	0.78
23	A	898	863	148.10
24	A	830	797	381.74
25	A	611	587	12.57
26	A	484	465	3.22
27	A	428	411	4.45
28	A	324	311	1.24
29	A	289	277	1.03
30	A	223	214	0.92
31	A	212	204	0.03
32	A	183	176	0.35
33	A	43	42	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-0.552	-0.000	-1.365
C2	-0.814	-0.000	-0.300
H3	-2.520	-1.316	-0.488
H4	-1.783	-1.314	1.127
H5	-0.983	-2.160	-0.212
C6	-1.570	-1.276	0.054
H7	-2.519	1.318	-0.487
H8	-0.981	2.160	-0.212
H9	-1.782	1.315	1.127
C10	-1.569	1.277	0.054
O11	0.437	-0.001	0.439
O12	2.565	-0.000	0.157
N13	1.546	-0.000	-0.444

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0966	2.5246	3.0738	2.4857	2.1625	2.5248	2.4857	3.0738	2.1625	2.0569	3.4683	2.2911
C2	1.0966		2.1629	2.1681	2.1682	1.5248	2.1631	2.1682	2.1681	1.5248	1.4526	3.4093	2.3645
H3	2.5246	2.1629		1.7746	1.7748	1.0946	2.6336	3.8113	3.1736	2.8145	3.3664	5.2918	4.2742
H4	3.0738	2.1681	1.7746		1.7741	1.0944	3.1737	3.8082	2.6287	2.8123	2.6695	4.6444	3.9090
H5	2.4857	2.1682	1.7748	1.7741		1.0934	3.8114	4.3198	3.8082	3.4963	2.6651	4.1701	3.3343
C6	2.1625	1.5248	1.0946	1.0944	1.0934		2.8146	3.4962	2.8122	2.5530	2.4087	4.3281	3.4039
H7	2.5248	2.1631	2.6336	3.1737	3.8114	2.8146		1.7749	1.7746	1.0946	3.3665	5.2910	4.2736
H8	2.4857	2.1682	3.8113	3.8082	4.3198	3.4962	1.7749		1.7741	1.0934	2.6651	4.1682	3.3327
H9	3.0738	2.1681	3.1736	2.6287	3.8082	2.8122	1.7746	1.7741		1.0944	2.6695	4.6434	3.9081
C10	2.1625	1.5248	2.8145	2.8123	3.4963	2.5530	1.0946	1.0934	1.0944		2.4088	4.3272	3.4030
O11	2.0569	1.4526	3.3664	2.6695	2.6651	2.4087	3.3665	2.6651	2.6695	2.4088		2.1464	1.4181
O12	3.4683	3.4093	5.2918	4.6444	4.1701	4.3281	5.2910	4.1682	4.6434	4.3272	2.1464		1.1828
N13	2.2911	2.3645	4.2742	3.9090	3.3343	3.4039	4.2736	3.3327	3.9081	3.4030	1.4181	1.1828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.092	H1	C2	C10	110.093
H1	C2	O11	106.751	C2	C6	H3	110.244
C2	C6	H4	110.666	C2	C6	H5	110.739
C2	C10	H7	110.253	C2	C10	H8	110.733
C2	C10	H9	110.661	C2	O11	N13	110.900
H3	C6	H4	108.324	H3	C6	H5	108.422
H4	C6	H5	108.368	C6	C2	C10	113.684
C6	C2	O11	107.968	H7	C10	H8	108.423
H7	C10	H9	108.325	H8	C10	H9	108.369
C10	C2	O11	107.974	O11	N13	O12	110.898

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

using model chemistry: B3LYP/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	0.110
2	C	0.147
3	H	0.110
4	H	0.121
5	H	0.118
6	C	-0.312
7	H	0.110
8	H	0.118
9	H	0.121
10	C	-0.312
11	O	-0.364
12	O	-0.245
13	N	0.279

	x	y	z	Total
	-2.641	0.001	-0.751	2.746
CHELPG
AIM
ESP

	x	y	z
x	9.877	-0.000	0.027
y	-0.000	6.130	-0.000
z	0.027	-0.000	5.755

<r²>	192.958
(<r²>)^1/2	13.891

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

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

States and conformations

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