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	hartrees
Energy at 0K	-320.589824
Energy at 298.15K	-320.598483
HF Energy	-319.916190
Nuclear repulsion energy	235.979246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3034	26.57
2	A	3174	3029	10.54
3	A	3170	3026	29.23
4	A	3166	3022	3.42
5	A	3102	2960	7.05
6	A	3093	2952	8.24
7	A	3090	2950	11.24
8	A	1607	1534	10.41
9	A	1597	1524	6.38
10	A	1589	1517	1.22
11	A	1585	1513	0.68
12	A	1498	1429	5.55
13	A	1480	1413	10.24
14	A	1439	1374	10.73
15	A	1397	1333	20.27
16	A	1265	1208	6.85
17	A	1191	1137	11.80
18	A	1183	1129	12.03
19	A	1168	1115	25.63
20	A	1002	956	1.45
21	A	974	930	0.01
22	A	943	900	42.68
23	A	859	820	18.41
24	A	799	762	517.48
25	A	551	526	13.14
26	A	477	455	1.51
27	A	400	382	6.20
28	A	316	302	1.28
29	A	282	270	1.36
30	A	230	220	0.01
31	A	211	202	1.87
32	A	160	153	0.36
33	A	7	6	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	0.548	-0.000	-1.366
C2	0.842	0.000	-0.310
H3	2.541	1.341	-0.511
H4	1.813	1.298	1.118
H5	0.987	2.161	-0.201
C6	1.599	1.288	0.045
H7	2.555	-1.320	-0.516
H8	1.012	-2.159	-0.205
H9	1.831	-1.290	1.115
C10	1.614	-1.280	0.042
O11	-0.414	-0.009	0.508
O12	-2.664	-0.002	0.147
N13	-1.570	0.002	-0.477

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0961	2.5489	3.0749	2.4938	2.1803	2.5480	2.4947	3.0754	2.1805	2.1063	3.5508	2.2972
C2	1.0961		2.1734	2.1604	2.1683	1.5355	2.1731	2.1683	2.1607	1.5355	1.4988	3.5356	2.4176
H3	2.5489	2.1734		1.7849	1.7841	1.0951	2.6613	3.8315	3.1728	2.8340	3.4048	5.4153	4.3232
H4	3.0749	2.1604	1.7849		1.7794	1.0941	3.1749	3.7875	2.5880	2.8007	2.6542	4.7624	3.9585
H5	2.4938	2.1683	1.7841	1.7794		1.0941	3.8313	4.3199	3.7877	3.5057	2.6785	4.2578	3.3576
C6	2.1803	1.5355	1.0951	1.0941	1.0941		2.8344	3.5056	2.8002	2.5678	2.4393	4.4551	3.4595
H7	2.5480	2.1731	2.6613	3.1749	3.8313	2.8344		1.7842	1.7848	1.0951	3.4040	5.4239	4.3322
H8	2.4947	2.1683	3.8315	3.7875	4.3199	3.5056	1.7842		1.7794	1.0940	2.6762	4.2761	3.3775
H9	3.0754	2.1607	3.1728	2.5880	3.7877	2.8002	1.7848	1.7794		1.0941	2.6547	4.7743	3.9703
C10	2.1805	1.5355	2.8340	2.8007	3.5057	2.5678	1.0951	1.0940	1.0941		2.4384	4.4660	3.4712
O11	2.1063	1.4988	3.4048	2.6542	2.6785	2.4393	3.4040	2.6762	2.6547	2.4384		2.2783	1.5180
O12	3.5508	3.5356	5.4153	4.7624	4.2578	4.4551	5.4239	4.2761	4.7743	4.4660	2.2783		1.2595
N13	2.2972	2.4176	4.3232	3.9585	3.3576	3.4595	4.3322	3.3775	3.9703	3.4712	1.5180	1.2595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.786	H1	C2	C10	110.803
H1	C2	O11	107.509	C2	C6	H3	110.298
C2	C6	H4	109.334	C2	C6	H5	109.958
C2	C10	H7	110.272	C2	C10	H8	109.958
C2	C10	H9	109.359	C2	O11	N13	106.523
H3	C6	H4	109.239	H3	C6	H5	109.170
H4	C6	H5	108.815	C6	C2	C10	113.470
C6	C2	O11	107.004	H7	C10	H8	109.180
H7	C10	H9	109.229	H8	C10	H9	108.818
C10	C2	O11	106.945	O11	N13	O12	109.876

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.200	-0.131
2	C	-0.010	0.699
3	H	0.183	0.121
4	H	0.200	0.117
5	H	0.196	0.139
6	C	-0.530	-0.516
7	H	0.183	0.121
8	H	0.196	0.139
9	H	0.200	0.116
10	C	-0.530	-0.514
11	O	-0.373	-0.309
12	O	-0.219	-0.093
13	N	0.304	0.112

	x	y	z	Total
	1.944	0.011	-1.030	2.200
CHELPG
AIM
ESP	1.820	0.011	-1.089	2.121

	x	y	z
x	9.266	-0.003	0.004
y	-0.003	5.251	-0.003
z	0.004	-0.003	5.064

<r²>	201.378
(<r²>)^1/2	14.191

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

using model chemistry: MP2/3-21G

States and conformations

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