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	hartrees
Energy at 0K	-323.662663
Energy at 298.15K	-323.671478
Nuclear repulsion energy	242.105247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3028	25.25
2	A	3120	3026	15.78
3	A	3117	3024	44.52
4	A	3110	3017	0.05
5	A	3040	2949	10.48
6	A	3039	2948	13.24
7	A	3035	2944	17.13
8	A	1776	1722	266.31
9	A	1480	1436	5.51
10	A	1464	1420	5.98
11	A	1457	1413	0.08
12	A	1451	1407	0.11
13	A	1402	1360	8.42
14	A	1392	1350	17.22
15	A	1355	1314	5.34
16	A	1354	1314	30.15
17	A	1196	1160	16.23
18	A	1156	1121	9.96
19	A	1155	1121	28.01
20	A	975	946	7.58
21	A	940	912	0.00
22	A	930	903	0.59
23	A	896	869	93.18
24	A	806	782	431.39
25	A	605	587	24.88
26	A	480	465	7.03
27	A	426	413	4.77
28	A	322	312	2.46
29	A	288	279	0.97
30	A	220	214	0.88
31	A	206	200	0.02
32	A	185	179	0.45
33	A	42	41	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.538	-0.000	-1.364
C2	-0.810	0.000	-0.294
H3	-2.522	-1.317	-0.505
H4	-1.796	-1.317	1.128
H5	-0.977	-2.165	-0.213
C6	-1.570	-1.276	0.050
H7	-2.520	1.319	-0.505
H8	-0.974	2.165	-0.212
H9	-1.795	1.318	1.128
C10	-1.569	1.277	0.050
O11	0.434	-0.001	0.449
O12	2.563	-0.000	0.151
N13	1.548	-0.000	-0.442

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1039	2.5310	3.0860	2.4906	2.1657	2.5308	2.4908	3.0860	2.1657	2.0574	3.4510	2.2811
C2	1.1039		2.1696	2.1742	2.1729	1.5242	2.1697	2.1728	2.1743	1.5242	1.4496	3.4022	2.3633
H3	2.5310	2.1696		1.7863	1.7863	1.1019	2.6355	3.8212	3.1831	2.8177	3.3734	5.2930	4.2783
H4	3.0860	2.1742	1.7863		1.7850	1.1020	3.1844	3.8207	2.6354	2.8181	2.6771	4.6569	3.9220
H5	2.4906	2.1729	1.7863	1.7850		1.1007	3.8215	4.3301	3.8207	3.5020	2.6673	4.1654	3.3343
C6	2.1657	1.5242	1.1019	1.1020	1.1007		2.8182	3.5019	2.8178	2.5524	2.4091	4.3266	3.4051
H7	2.5308	2.1697	2.6355	3.1844	3.8215	2.8182		1.7863	1.7863	1.1019	3.3736	5.2920	4.2774
H8	2.4908	2.1728	3.8212	3.8207	4.3301	3.5019	1.7863		1.7850	1.1007	2.6670	4.1630	3.3324
H9	3.0860	2.1743	3.1831	2.6354	3.8207	2.8178	1.7863	1.7850		1.1020	2.6777	4.6565	3.9218
C10	2.1657	1.5242	2.8177	2.8181	3.5020	2.5524	1.1019	1.1007	1.1020		2.4093	4.3256	3.4043
O11	2.0574	1.4496	3.3734	2.6771	2.6673	2.4091	3.3736	2.6670	2.6777	2.4093		2.1493	1.4267
O12	3.4510	3.4022	5.2930	4.6569	4.1654	4.3266	5.2920	4.1630	4.6565	4.3256	2.1493		1.1749
N13	2.2811	2.3633	4.2783	3.9220	3.3343	3.4051	4.2774	3.3324	3.9218	3.4043	1.4267	1.1749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.951	H1	C2	C10	109.952
H1	C2	O11	106.574	C2	C6	H3	110.376
C2	C6	H4	110.738	C2	C6	H5	110.713
C2	C10	H7	110.384	C2	C10	H8	110.702
C2	C10	H9	110.739	C2	O11	N13	110.495
H3	C6	H4	108.287	H3	C6	H5	108.383
H4	C6	H5	108.259	C6	C2	C10	113.706
C6	C2	O11	108.184	H7	C10	H8	108.385
H7	C10	H9	108.286	H8	C10	H9	108.261
C10	C2	O11	108.195	O11	N13	O12	111.038

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

using model chemistry: B3LYP/cc-pVDZ

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	0.001
2	C	0.023
3	H	0.022
4	H	0.030
5	H	0.023
6	C	0.029
7	H	0.022
8	H	0.023
9	H	0.030
10	C	0.029
11	O	-0.245
12	O	-0.135
13	N	0.147

	x	y	z	Total
	-2.355	0.001	-0.758	2.475
CHELPG
AIM
ESP

	x	y	z
x	10.092	0.001	0.009
y	0.001	6.402	0.000
z	0.009	0.000	5.943

<r²>	193.158
(<r²>)^1/2	13.898

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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