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	hartrees
Energy at 0K	-323.775387
Energy at 298.15K	-323.784208
HF Energy	-323.775387
Nuclear repulsion energy	242.873257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3008	26.59
2	A	3106	3005	15.55
3	A	3104	3003	40.94
4	A	3097	2996	0.20
5	A	3045	2946	6.58
6	A	3037	2938	12.60
7	A	3033	2935	14.73
8	A	1731	1675	280.23
9	A	1510	1461	7.28
10	A	1496	1448	6.66
11	A	1488	1440	0.29
12	A	1483	1434	0.93
13	A	1424	1377	8.45
14	A	1408	1362	14.35
15	A	1371	1326	5.10
16	A	1370	1325	32.61
17	A	1208	1169	15.45
18	A	1158	1121	19.43
19	A	1155	1117	10.98
20	A	970	939	7.01
21	A	948	917	0.14
22	A	940	909	0.42
23	A	888	859	70.10
24	A	787	762	522.33
25	A	612	592	21.29
26	A	479	463	8.10
27	A	427	413	4.35
28	A	324	314	3.14
29	A	287	278	1.14
30	A	222	215	1.47
31	A	210	204	0.03
32	A	181	176	0.28
33	A	32	31	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.559	-0.000	-1.359
C2	0.816	0.000	-0.298
H3	2.518	1.307	-0.484
H4	1.781	1.310	1.123
H5	0.989	2.153	-0.215
C6	1.570	1.272	0.054
H7	2.520	-1.305	-0.484
H8	0.991	-2.153	-0.215
H9	1.782	-1.310	1.123
C10	1.572	-1.271	0.054
O11	-0.438	-0.001	0.436
O12	-2.566	-0.000	0.153
N13	-1.551	0.000	-0.436

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0915	2.5131	3.0617	2.4763	2.1538	2.5133	2.4762	3.0617	2.1538	2.0531	3.4711	2.3025
C2	1.0915		2.1544	2.1608	2.1619	1.5202	2.1544	2.1619	2.1608	1.5202	1.4534	3.4118	2.3708
H3	2.5131	2.1544		1.7684	1.7685	1.0906	2.6127	3.7920	3.1581	2.7990	3.3614	5.2881	4.2742
H4	3.0617	2.1608	1.7684		1.7687	1.0905	3.1576	3.7961	2.6198	2.8021	2.6678	4.6426	3.9050
H5	2.4763	2.1619	1.7685	1.7687		1.0895	3.7919	4.3065	3.7961	3.4841	2.6646	4.1723	3.3370
C6	2.1538	1.5202	1.0906	1.0905	1.0895		2.7988	3.4841	2.8022	2.5432	2.4084	4.3285	3.4058
H7	2.5133	2.1544	2.6127	3.1576	3.7919	2.7988		1.7685	1.7684	1.0906	3.3613	5.2890	4.2751
H8	2.4762	2.1619	3.7920	3.7961	4.3065	3.4841	1.7685		1.7687	1.0895	2.6646	4.1742	3.3387
H9	3.0617	2.1608	3.1581	2.6198	3.7961	2.8022	1.7684	1.7687		1.0905	2.6674	4.6432	3.9056
C10	2.1538	1.5202	2.7990	2.8021	3.4841	2.5432	1.0906	1.0895	1.0905		2.4082	4.3294	3.4067
O11	2.0531	1.4534	3.3614	2.6678	2.6646	2.4084	3.3613	2.6646	2.6674	2.4082		2.1462	1.4134
O12	3.4711	3.4118	5.2881	4.6426	4.1723	4.3285	5.2890	4.1742	4.6432	4.3294	2.1462		1.1736
N13	2.3025	2.3708	4.2742	3.9050	3.3370	3.4058	4.2751	3.3387	3.9056	3.4067	1.4134	1.1736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.019	H1	C2	C10	110.022
H1	C2	O11	106.696	C2	C6	H3	110.126
C2	C6	H4	110.643	C2	C6	H5	110.786
C2	C10	H7	110.127	C2	C10	H8	110.788
C2	C10	H9	110.641	C2	O11	N13	111.577
H3	C6	H4	108.342	H3	C6	H5	108.424
H4	C6	H5	108.447	C6	C2	C10	113.534
C6	C2	O11	108.157	H7	C10	H8	108.424
H7	C10	H9	108.341	H8	C10	H9	108.446
C10	C2	O11	108.148	O11	N13	O12	111.786

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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