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	hartrees
Energy at 0K	-322.787015
Energy at 298.15K	-322.796055
HF Energy	-321.761779
Nuclear repulsion energy	244.718496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3013	21.30
2	A	3227	3006	31.79
3	A	3225	3004	25.79
4	A	3219	2999	3.89
5	A	3160	2944	11.75
6	A	3137	2922	12.84
7	A	3131	2916	13.92
8	A	1799	1676	180.97
9	A	1561	1454	7.61
10	A	1550	1444	5.47
11	A	1540	1434	0.26
12	A	1537	1432	1.21
13	A	1479	1378	18.60
14	A	1469	1369	19.42
15	A	1427	1329	26.37
16	A	1413	1317	13.85
17	A	1250	1164	16.77
18	A	1226	1142	19.97
19	A	1197	1115	12.58
20	A	1031	960	38.49
21	A	986	918	16.75
22	A	964	898	13.49
23	A	955	889	452.82
24	A	907	845	63.35
25	A	651	607	0.54
26	A	499	465	0.11
27	A	451	420	4.58
28	A	337	314	0.23
29	A	290	271	0.48
30	A	235	219	0.49
31	A	224	209	0.15
32	A	164	153	0.43
33	A	61	57	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.649	0.004	-1.404
C2	0.818	0.003	-0.328
H3	2.183	1.667	-0.333
H4	1.370	1.398	1.215
H5	0.489	2.127	-0.136
C6	1.240	1.388	0.134
H7	2.774	-0.869	-0.422
H8	1.464	-2.052	-0.295
H9	1.949	-1.113	1.122
C10	1.813	-1.079	0.043
O11	-0.426	-0.368	0.310
O12	-2.525	-0.122	0.162
N13	-1.499	0.128	-0.375

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0902	2.5033	3.0539	2.4787	2.1523	2.4993	2.4740	3.0532	2.1504	2.0572	3.5412	2.3853
C2	1.0902		2.1519	2.1518	2.1579	1.5193	2.1443	2.1544	2.1510	1.5164	1.4461	3.3804	2.3209
H3	2.5033	2.1519		1.7694	1.7661	1.0887	2.6056	3.7875	3.1462	2.7960	3.3706	5.0603	3.9911
H4	3.0539	2.1518	1.7694		1.7697	1.0888	3.1295	3.7671	2.5785	2.7762	2.6766	4.3110	3.5175
H5	2.4787	2.1579	1.7661	1.7697		1.0879	3.7792	4.2942	3.7699	3.4736	2.6953	3.7728	2.8304
C6	2.1523	1.5193	1.0887	1.0888	1.0879		2.7852	3.4734	2.7805	2.5342	2.4269	4.0563	3.0579
H7	2.4993	2.1443	2.6056	3.1295	3.7792	2.7852		1.7694	1.7676	1.0880	3.3208	5.3830	4.3885
H8	2.4740	2.1544	3.7875	3.7671	4.2942	3.4734	1.7694		1.7680	1.0873	2.6024	4.4543	3.6792
H9	3.0532	2.1510	3.1462	2.5785	3.7699	2.7805	1.7676	1.7680		1.0883	2.6183	4.6814	3.9585
C10	2.1504	1.5164	2.7960	2.7762	3.4736	2.5342	1.0880	1.0873	1.0883		2.3644	4.4435	3.5500
O11	2.0572	1.4461	3.3706	2.6766	2.6953	2.4269	3.3208	2.6024	2.6183	2.3644		2.1180	1.3660
O12	3.5412	3.3804	5.0603	4.3110	3.7728	4.0563	5.3830	4.4543	4.6814	4.4435	2.1180		1.1840
N13	2.3853	2.3209	3.9911	3.5175	2.8304	3.0579	4.3885	3.6792	3.9585	3.5500	1.3660	1.1840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.046	H1	C2	C10	110.101
H1	C2	O11	107.583	C2	C6	H3	110.105
C2	C6	H4	110.091	C2	C6	H5	110.632
C2	C10	H7	109.744	C2	C10	H8	110.595
C2	C10	H9	110.267	C2	O11	N13	111.210
H3	C6	H4	108.706	H3	C6	H5	108.467
H4	C6	H5	108.790	C6	C2	C10	113.187
C6	C2	O11	109.826	H7	C10	H8	108.855
H7	C10	H9	108.617	H8	C10	H9	108.717
C10	C2	O11	105.876	O11	N13	O12	112.120

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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