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	hartrees
Energy at 0K	-321.762551
Energy at 298.15K	-321.771318
Nuclear repulsion energy	239.026505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3027	21.59
2	A	3167	3023	11.38
3	A	3166	3022	24.64
4	A	3160	3017	1.22
5	A	3097	2956	5.21
6	A	3085	2945	8.54
7	A	3083	2943	11.19
8	A	1576	1504	17.72
9	A	1561	1490	11.71
10	A	1552	1481	1.29
11	A	1546	1475	1.84
12	A	1497	1429	124.64
13	A	1470	1404	9.01
14	A	1453	1387	20.65
15	A	1406	1342	9.58
16	A	1361	1299	48.42
17	A	1239	1183	25.12
18	A	1181	1128	34.52
19	A	1178	1124	13.85
20	A	987	942	1.63
21	A	971	927	0.59
22	A	959	916	25.11
23	A	896	855	199.60
24	A	857	818	219.43
25	A	572	546	3.27
26	A	479	457	0.48
27	A	406	388	5.51
28	A	321	306	0.10
29	A	279	266	0.98
30	A	212	202	0.03
31	A	210	201	0.76
32	A	171	164	0.54
33	A	36	35	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-0.531	0.000	-1.363
C2	-0.827	-0.000	-0.308
H3	-2.533	-1.312	-0.510
H4	-1.806	-1.284	1.116
H5	-0.993	-2.153	-0.203
C6	-1.590	-1.271	0.044
H7	-2.532	1.314	-0.510
H8	-0.991	2.153	-0.203
H9	-1.805	1.285	1.116
C10	-1.589	1.272	0.044
O11	0.417	-0.001	0.492
O12	2.615	0.000	0.146
N13	1.569	-0.000	-0.462

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0955	2.5408	3.0696	2.4887	2.1720	2.5406	2.4884	3.0695	2.1718	2.0833	3.4894	2.2848
C2	1.0955		2.1610	2.1534	2.1618	1.5237	2.1611	2.1618	2.1535	1.5238	1.4796	3.4723	2.4009
H3	2.5408	2.1610		1.7814	1.7809	1.0942	2.6253	3.8046	3.1494	2.8057	3.3799	5.3528	4.3062
H4	3.0696	2.1534	1.7814		1.7765	1.0937	3.1496	3.7709	2.5696	2.7803	2.6418	4.7051	3.9406
H5	2.4887	2.1618	1.7809	1.7765		1.0932	3.8047	4.3058	3.7710	3.4848	2.6653	4.2164	3.3561
C6	2.1720	1.5237	1.0942	1.0937	1.0932		2.8059	3.4848	2.7803	2.5427	2.4172	4.3944	3.4422
H7	2.5406	2.1611	2.6253	3.1496	3.8047	2.8059		1.7809	1.7815	1.0942	3.3801	5.3519	4.3057
H8	2.4884	2.1618	3.8046	3.7709	4.3058	3.4848	1.7809		1.7765	1.0932	2.6654	4.2144	3.3550
H9	3.0695	2.1535	3.1494	2.5696	3.7710	2.7803	1.7815	1.7765		1.0937	2.6421	4.7043	3.9402
C10	2.1718	1.5238	2.8057	2.7803	3.4848	2.5427	1.0942	1.0932	1.0937		2.4174	4.3934	3.4417
O11	2.0833	1.4796	3.3799	2.6418	2.6653	2.4172	3.3801	2.6654	2.6421	2.4174		2.2252	1.4956
O12	3.4894	3.4723	5.3528	4.7051	4.2164	4.3944	5.3519	4.2144	4.7043	4.3934	2.2252		1.2105
N13	2.2848	2.4009	4.3062	3.9406	3.3561	3.4422	4.3057	3.3550	3.9402	3.4417	1.4956	1.2105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.993	H1	C2	C10	110.974
H1	C2	O11	107.060	C2	C6	H3	110.191
C2	C6	H4	109.622	C2	C6	H5	110.311
C2	C10	H7	110.195	C2	C10	H8	110.307
C2	C10	H9	109.625	C2	O11	N13	107.603
H3	C6	H4	109.024	H3	C6	H5	109.008
H4	C6	H5	108.652	C6	C2	C10	113.102
C6	C2	O11	107.185	H7	C10	H8	109.006
H7	C10	H9	109.025	H8	C10	H9	108.649
C10	C2	O11	107.194	O11	N13	O12	110.189

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

using model chemistry: mPW1PW91/3-21G

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
1	H	0.238
2	C	-0.055
3	H	0.217
4	H	0.233
5	H	0.230
6	C	-0.615
7	H	0.217
8	H	0.230
9	H	0.233
10	C	-0.615
11	O	-0.355
12	O	-0.265
13	N	0.307

	x	y	z	Total
	-2.453	0.001	-1.000	2.649
CHELPG
AIM
ESP

<r²>	196.652
(<r²>)^1/2	14.023

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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