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	hartrees
Energy at 0K	-322.279330
Energy at 298.15K	-322.287857
HF Energy	-321.622990
Nuclear repulsion energy	234.449119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3030	41.41
2	A	3139	3023	25.59
3	A	3132	3017	50.48
4	A	3126	3011	11.08
5	A	3067	2954	15.87
6	A	3028	2916	21.86
7	A	3023	2912	21.95
8	A	1544	1487	14.16
9	A	1535	1478	9.67
10	A	1527	1470	1.65
11	A	1522	1466	2.01
12	A	1463	1409	10.60
13	A	1446	1393	15.99
14	A	1400	1348	7.84
15	A	1392	1341	6.41
16	A	1323	1274	76.14
17	A	1235	1190	28.89
18	A	1181	1137	14.05
19	A	1157	1114	18.32
20	A	974	938	0.19
21	A	961	926	1.10
22	A	931	896	31.82
23	A	852	820	10.52
24	A	718	691	598.26
25	A	551	530	42.70
26	A	455	438	25.03
27	A	410	395	6.49
28	A	311	300	8.61
29	A	269	259	0.90
30	A	210	202	2.25
31	A	193	186	0.17
32	A	160	154	0.56
33	A	22	22	1.13

Atom	x (Å)	y (Å)	z (Å)
H1	-0.594	0.005	1.391
C2	-0.863	0.004	0.318
H3	-2.398	1.562	0.433
H4	-1.638	1.389	-1.187
H5	-0.740	2.188	0.146
C6	-1.446	1.376	-0.099
H7	-2.740	-1.096	0.519
H8	-1.301	-2.144	0.278
H9	-1.981	-1.226	-1.104
C10	-1.779	-1.195	-0.019
O11	0.422	-0.220	-0.452
O12	2.675	-0.069	-0.159
N13	1.593	0.076	0.460

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1065	2.5682	3.1065	2.5171	2.1972	2.5651	2.5212	3.1089	2.1990	2.1170	3.6183	2.3780
C2	1.1065		2.1906	2.1873	2.1944	1.5486	2.1851	2.1922	2.1873	1.5466	1.5146	3.5699	2.4604
H3	2.5682	2.1906		1.7972	1.7948	1.1058	2.6816	3.8680	3.2107	2.8621	3.4515	5.3609	4.2582
H4	3.1065	2.1873	1.7972		1.7946	1.1040	3.2093	3.8396	2.6387	2.8396	2.7156	4.6670	3.8564
H5	2.5171	2.1944	1.7948	1.7946		1.1040	3.8631	4.3700	3.8415	3.5434	2.7404	4.1045	3.1624
C6	2.1972	1.5486	1.1058	1.1040	1.1040		2.8577	3.5430	2.8397	2.5941	2.4829	4.3675	3.3525
H7	2.5651	2.1851	2.6816	3.2093	3.8631	2.8577		1.7963	1.7962	1.1057	3.4219	5.5527	4.4889
H8	2.5212	2.1922	3.8680	3.8396	4.3700	3.5430	1.7963		1.7934	1.1030	2.6837	4.5057	3.6515
H9	3.1089	2.1873	3.2107	2.6387	3.8415	2.8397	1.7962	1.7934		1.1038	2.6853	4.8894	4.1123
C10	2.1990	1.5466	2.8621	2.8396	3.5434	2.5941	1.1057	1.1030	1.1038		2.4463	4.5962	3.6354
O11	2.1170	1.5146	3.4515	2.7156	2.7404	2.4829	3.4219	2.6837	2.6853	2.4463		2.2765	1.5131
O12	3.6183	3.5699	5.3609	4.6670	4.1045	4.3675	5.5527	4.5057	4.8894	4.5962	2.2765		1.2546
N13	2.3780	2.4604	4.2582	3.8564	3.1624	3.3525	4.4889	3.6515	4.1123	3.6354	1.5131	1.2546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.592	H1	C2	C10	110.875
H1	C2	O11	106.710	C2	C6	H3	110.113
C2	C6	H4	109.962	C2	C6	H5	110.524
C2	C10	H7	109.832	C2	C10	H8	110.539
C2	C10	H9	110.109	C2	O11	N13	108.714
H3	C6	H4	108.833	H3	C6	H5	108.627
H4	C6	H5	108.739	C6	C2	C10	113.885
C6	C2	O11	108.302	H7	C10	H8	108.838
H7	C10	H9	108.772	H8	C10	H9	108.711
C10	C2	O11	106.092	O11	N13	O12	110.334

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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