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	hartrees
Energy at 0K	-322.684628
Energy at 298.15K	-322.693660
HF Energy	-321.741433
Nuclear repulsion energy	244.422697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3005	18.21
2	A	3196	3000	32.97
3	A	3193	2997	17.33
4	A	3189	2993	3.80
5	A	3123	2931	12.09
6	A	3112	2921	9.47
7	A	3106	2915	10.03
8	A	1806	1695	154.23
9	A	1567	1471	7.94
10	A	1555	1459	5.21
11	A	1545	1450	0.43
12	A	1543	1448	0.94
13	A	1481	1390	18.95
14	A	1472	1382	22.43
15	A	1431	1343	20.17
16	A	1417	1330	16.47
17	A	1255	1178	17.79
18	A	1232	1156	23.70
19	A	1202	1128	13.94
20	A	1034	970	29.89
21	A	989	929	33.87
22	A	968	909	368.22
23	A	964	904	55.33
24	A	908	853	45.15
25	A	653	613	0.66
26	A	502	471	0.09
27	A	453	425	4.26
28	A	338	317	0.07
29	A	292	274	0.46
30	A	239	224	0.26
31	A	229	215	0.24
32	A	167	157	0.46
33	A	57	53	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	0.625	0.004	-1.403
C2	0.815	0.004	-0.324
H3	2.201	1.664	-0.343
H4	1.387	1.399	1.217
H5	0.501	2.135	-0.137
C6	1.253	1.388	0.131
H7	2.768	-0.900	-0.446
H8	1.433	-2.066	-0.295
H9	1.955	-1.125	1.117
C10	1.804	-1.092	0.034
O11	-0.425	-0.349	0.337
O12	-2.522	-0.122	0.163
N13	-1.504	0.124	-0.394

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0957	2.5219	3.0636	2.4817	2.1586	2.5147	2.4830	3.0649	2.1580	2.0624	3.5168	2.3587
C2	1.0957		2.1622	2.1553	2.1626	1.5210	2.1549	2.1603	2.1562	1.5188	1.4491	3.3746	2.3236
H3	2.5219	2.1622		1.7790	1.7760	1.0945	2.6275	3.8083	3.1578	2.8099	3.3778	5.0739	4.0125
H4	3.0636	2.1553	1.7790		1.7771	1.0942	3.1554	3.7809	2.5893	2.7891	2.6671	4.3241	3.5466
H5	2.4817	2.1626	1.7760	1.7771		1.0938	3.8008	4.3064	3.7838	3.4849	2.6934	3.7841	2.8517
C6	2.1586	1.5210	1.0945	1.0942	1.0938		2.8034	3.4846	2.7894	2.5423	2.4242	4.0657	3.0784
H7	2.5147	2.1549	2.6275	3.1554	3.8008	2.8034		1.7788	1.7767	1.0941	3.3335	5.3810	4.3931
H8	2.4830	2.1603	3.8083	3.7809	4.3064	3.4846	1.7788		1.7756	1.0929	2.6080	4.4308	3.6651
H9	3.0649	2.1562	3.1578	2.5893	3.7838	2.7894	1.7767	1.7756		1.0940	2.6221	4.6856	3.9760
C10	2.1580	1.5188	2.8099	2.7891	3.4849	2.5423	1.0941	1.0929	1.0940		2.3692	4.4350	3.5504
O11	2.0624	1.4491	3.3778	2.6671	2.6934	2.4242	3.3335	2.6080	2.6221	2.3692		2.1159	1.3865
O12	3.5168	3.3746	5.0739	4.3241	3.7841	4.0657	5.3810	4.4308	4.6856	4.4350	2.1159		1.1859
N13	2.3587	2.3236	4.0125	3.5466	2.8517	3.0784	4.3931	3.6651	3.9760	3.5504	1.3865	1.1859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.103	H1	C2	C10	110.208
H1	C2	O11	107.470	C2	C6	H3	110.457
C2	C6	H4	109.929	C2	C6	H5	110.536
C2	C10	H7	110.058	C2	C10	H8	110.559
C2	C10	H9	110.162	C2	O11	N13	110.040
H3	C6	H4	108.739	H3	C6	H5	108.506
H4	C6	H5	108.622	C6	C2	C10	113.509
C6	C2	O11	109.392	H7	C10	H8	108.855
H7	C10	H9	108.582	H8	C10	H9	108.577
C10	C2	O11	105.906	O11	N13	O12	110.435

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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