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	hartrees
Energy at 0K	-320.589824
Energy at 298.15K	-320.598468
HF Energy	-319.916190
Nuclear repulsion energy	235.979456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3024	26.57
2	A	3174	3019	10.55
3	A	3170	3016	29.23
4	A	3166	3012	3.42
5	A	3102	2951	7.05
6	A	3093	2942	8.24
7	A	3090	2940	11.24
8	A	1607	1529	10.41
9	A	1597	1519	6.38
10	A	1589	1512	1.22
11	A	1585	1508	0.68
12	A	1498	1425	5.55
13	A	1480	1408	10.24
14	A	1439	1369	10.73
15	A	1397	1329	20.27
16	A	1265	1204	6.85
17	A	1191	1133	11.80
18	A	1183	1125	12.03
19	A	1168	1111	25.63
20	A	1002	953	1.45
21	A	974	927	0.01
22	A	943	897	42.68
23	A	859	817	18.41
24	A	799	760	517.47
25	A	551	524	13.14
26	A	477	454	1.51
27	A	400	381	6.20
28	A	316	301	1.28
29	A	282	269	1.36
30	A	230	219	0.01
31	A	211	201	1.87
32	A	160	152	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	2.540	1.342	-0.511
H4	1.813	1.299	1.118
H5	0.986	2.161	-0.200
C6	1.598	1.288	0.046
H7	2.556	-1.320	-0.516
H8	1.012	-2.159	-0.205
H9	1.831	-1.289	1.114
C10	1.615	-1.279	0.042
O11	-0.414	-0.010	0.508
O12	-2.664	-0.003	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	2.5490	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	2.1730	2.1683	2.1607	1.5355	1.4988	3.5356	2.4176
H3	2.5490	2.1734		1.7850	1.7841	1.0951	2.6613	3.8315	3.1727	2.8340	3.4049	5.4150	4.3229
H4	3.0749	2.1604	1.7850		1.7794	1.0941	3.1750	3.7875	2.5880	2.8007	2.6542	4.7620	3.9581
H5	2.4938	2.1683	1.7841	1.7794		1.0941	3.8313	4.3199	3.7878	3.5057	2.6786	4.2572	3.3570
C6	2.1803	1.5355	1.0951	1.0941	1.0941		2.8345	3.5056	2.8002	2.5678	2.4393	4.4548	3.4591
H7	2.5480	2.1730	2.6613	3.1750	3.8313	2.8345		1.7842	1.7848	1.0951	3.4039	5.4242	4.3325
H8	2.4947	2.1683	3.8315	3.7875	4.3199	3.5056	1.7842		1.7794	1.0940	2.6761	4.2766	3.3782
H9	3.0754	2.1607	3.1727	2.5880	3.7878	2.8002	1.7848	1.7794		1.0941	2.6546	4.7746	3.9706
C10	2.1805	1.5355	2.8340	2.8007	3.5057	2.5678	1.0951	1.0940	1.0941		2.4383	4.4663	3.4716
O11	2.1063	1.4988	3.4049	2.6542	2.6786	2.4393	3.4039	2.6761	2.6546	2.4383		2.2783	1.5180
O12	3.5508	3.5356	5.4150	4.7620	4.2572	4.4548	5.4242	4.2766	4.7746	4.4663	2.2783		1.2595
N13	2.2972	2.4176	4.3229	3.9581	3.3570	3.4591	4.3325	3.3782	3.9706	3.4716	1.5180	1.2595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.785	H1	C2	C10	110.804
H1	C2	O11	107.509	C2	C6	H3	110.299
C2	C6	H4	109.334	C2	C6	H5	109.958
C2	C10	H7	110.271	C2	C10	H8	109.958
C2	C10	H9	109.360	C2	O11	N13	106.523
H3	C6	H4	109.239	H3	C6	H5	109.170
H4	C6	H5	108.815	C6	C2	C10	113.469
C6	C2	O11	107.006	H7	C10	H8	109.180
H7	C10	H9	109.229	H8	C10	H9	108.818
C10	C2	O11	106.943	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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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)