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	hartrees
Energy at 0K	-323.595351
Energy at 298.15K	-323.603955
Nuclear repulsion energy	237.877073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3035	47.61
2	A	3150	3028	35.12
3	A	3147	3025	40.40
4	A	3140	3018	9.30
5	A	3083	2964	11.91
6	A	3054	2935	17.58
7	A	3048	2930	17.87
8	A	1573	1512	208.20
9	A	1529	1470	13.65
10	A	1514	1456	11.01
11	A	1510	1452	1.57
12	A	1502	1444	3.74
13	A	1446	1390	15.65
14	A	1429	1374	24.98
15	A	1375	1321	10.22
16	A	1363	1310	37.88
17	A	1217	1170	20.02
18	A	1177	1131	15.28
19	A	1152	1107	33.75
20	A	965	928	0.16
21	A	954	917	3.63
22	A	934	898	14.32
23	A	877	843	63.42
24	A	801	770	398.60
25	A	572	549	4.35
26	A	465	447	1.99
27	A	418	402	4.84
28	A	319	306	0.34
29	A	264	254	0.81
30	A	207	199	0.61
31	A	189	181	0.06
32	A	167	160	0.72
33	A	27	26	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	-0.610	0.004	1.388
C2	-0.853	0.003	0.317
H3	-2.323	1.598	0.399
H4	-1.550	1.405	-1.193
H5	-0.657	2.168	0.143
C6	-1.376	1.380	-0.111
H7	-2.752	-1.021	0.505
H8	-1.364	-2.113	0.279
H9	-1.998	-1.186	-1.099
C10	-1.798	-1.153	-0.022
O11	0.423	-0.271	-0.412
O12	2.628	-0.090	-0.156
N13	1.572	0.093	0.432

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0980	2.5406	3.0839	2.4971	2.1743	2.5332	2.5063	3.0867	2.1766	2.0941	3.5888	2.3841
C2	1.0980		2.1703	2.1753	2.1803	1.5334	2.1655	2.1776	2.1752	1.5314	1.4958	3.5144	2.4295
H3	2.5406	2.1703		1.7803	1.7789	1.0977	2.6559	3.8349	3.1779	2.8321	3.4197	5.2599	4.1756
H4	3.0839	2.1753	1.7803		1.7791	1.0965	3.1956	3.8179	2.6307	2.8242	2.7043	4.5567	3.7561
H5	2.4971	2.1803	1.7789	1.7791		1.0963	3.8322	4.3410	3.8194	3.5152	2.7249	3.9971	3.0587
C6	2.1743	1.5334	1.0977	1.0965	1.0963		2.8348	3.5145	2.8188	2.5693	2.4603	4.2650	3.2616
H7	2.5332	2.1655	2.6559	3.1956	3.8322	2.8348		1.7805	1.7800	1.0975	3.3891	5.4998	4.4657
H8	2.5063	2.1776	3.8349	3.8179	4.3410	3.5145	1.7805		1.7774	1.0956	2.6581	4.4970	3.6762
H9	3.0867	2.1752	3.1779	2.6307	3.8194	2.8188	1.7800	1.7774		1.0962	2.6780	4.8469	4.0898
C10	2.1766	1.5314	2.8321	2.8242	3.5152	2.5693	1.0975	1.0956	1.0962		2.4219	4.5542	3.6219
O11	2.0941	1.4958	3.4197	2.7043	2.7249	2.4603	3.3891	2.6581	2.6780	2.4219		2.2269	1.4714
O12	3.5888	3.5144	5.2599	4.5567	3.9971	4.2650	5.4998	4.4970	4.8469	4.5542	2.2269		1.2226
N13	2.3841	2.4295	4.1756	3.7561	3.0587	3.2616	4.4657	3.6762	4.0898	3.6219	1.4714	1.2226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.340	H1	C2	C10	110.662
H1	C2	O11	106.672	C2	C6	H3	110.051
C2	C6	H4	110.516	C2	C6	H5	110.924
C2	C10	H7	109.818	C2	C10	H8	110.891
C2	C10	H9	110.658	C2	O11	N13	109.925
H3	C6	H4	108.468	H3	C6	H5	108.350
H4	C6	H5	108.460	C6	C2	C10	113.926
C6	C2	O11	108.619	H7	C10	H8	108.559
H7	C10	H9	108.473	H8	C10	H9	108.375
C10	C2	O11	106.265	O11	N13	O12	111.170

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

using model chemistry: B3LYP/LANL2DZ

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	0.202
2	C	0.054
3	H	0.195
4	H	0.215
5	H	0.216
6	C	-0.617
7	H	0.194
8	H	0.220
9	H	0.215
10	C	-0.626
11	O	-0.272
12	O	-0.163
13	N	0.166

	x	y	z	Total
	-3.286	0.425	1.121	3.498
CHELPG
AIM
ESP

	x	y	z
x	10.319	0.075	-0.001
y	0.075	5.852	0.127
z	-0.001	0.127	5.500

<r²>	199.121
(<r²>)^1/2	14.111

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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