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	hartrees
Energy at 0K	-323.549841
Energy at 298.15K	-323.558428
HF Energy	-323.549841
Nuclear repulsion energy	238.247859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3028	32.57
2	A	3051	3026	19.27
3	A	3046	3021	52.90
4	A	3039	3014	1.12
5	A	2980	2956	17.52
6	A	2975	2951	18.05
7	A	2962	2938	14.85
8	A	1685	1671	280.90
9	A	1501	1489	5.13
10	A	1487	1475	5.26
11	A	1480	1468	0.18
12	A	1474	1462	0.58
13	A	1406	1395	1.92
14	A	1389	1378	6.90
15	A	1343	1332	10.66
16	A	1339	1328	36.81
17	A	1181	1172	8.69
18	A	1128	1118	26.31
19	A	1122	1113	9.89
20	A	930	923	0.42
21	A	919	912	7.64
22	A	917	910	0.17
23	A	857	850	46.96
24	A	728	722	311.39
25	A	546	542	38.31
26	A	445	441	19.90
27	A	415	412	4.36
28	A	306	304	6.13
29	A	271	268	0.72
30	A	210	208	1.84
31	A	205	204	0.03
32	A	181	179	0.15
33	A	56	56	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.663	0.004	-1.415
C2	0.838	0.002	-0.326
H3	2.224	1.687	-0.343
H4	1.407	1.432	1.226
H5	0.515	2.156	-0.143
C6	1.271	1.405	0.132
H7	2.816	-0.900	-0.435
H8	1.488	-2.085	-0.296
H9	1.995	-1.142	1.132
C10	1.844	-1.100	0.042
O11	-0.427	-0.361	0.315
O12	-2.579	-0.127	0.162
N13	-1.540	0.129	-0.376

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1030	2.5341	3.0933	2.5047	2.1749	2.5330	2.5092	3.0946	2.1762	2.0776	3.6077	2.4389
C2	1.1030		2.1817	2.1856	2.1857	1.5383	2.1765	2.1860	2.1851	1.5365	1.4650	3.4549	2.3823
H3	2.5341	2.1817		1.7870	1.7840	1.1017	2.6554	3.8436	3.1992	2.8391	3.4151	5.1597	4.0742
H4	3.0933	2.1856	1.7870		1.7866	1.1018	3.1907	3.8330	2.6427	2.8292	2.7225	4.4107	3.5983
H5	2.5047	2.1857	1.7840	1.7866		1.1008	3.8367	4.3538	3.8335	3.5215	2.7269	3.8574	2.8957
C6	2.1749	1.5383	1.1017	1.1018	1.1008		2.8323	3.5230	2.8308	2.5713	2.4579	4.1445	3.1290
H7	2.5330	2.1765	2.6554	3.1907	3.8367	2.8323		1.7858	1.7852	1.1012	3.3724	5.4831	4.4765
H8	2.5092	2.1860	3.8436	3.8330	4.3538	3.5230	1.7858		1.7844	1.1005	2.6476	4.5366	3.7515
H9	3.0946	2.1851	3.1992	2.6427	3.8335	2.8308	1.7852	1.7844		1.1014	2.6729	4.7850	4.0480
C10	2.1762	1.5365	2.8391	2.8292	3.5215	2.5713	1.1012	1.1005	1.1014		2.4037	4.5304	3.6241
O11	2.0776	1.4650	3.4151	2.7225	2.7269	2.4579	3.3724	2.6476	2.6729	2.4037		2.1701	1.3986
O12	3.6077	3.4549	5.1597	4.4107	3.8574	4.1445	5.4831	4.5366	4.7850	4.5304	2.1701		1.1979
N13	2.4389	2.3823	4.0742	3.5983	2.8957	3.1290	4.4765	3.7515	4.0480	3.6241	1.3986	1.1979

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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