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	hartrees
Energy at 0K	-62.845003
Energy at 298.15K	-62.853666
Nuclear repulsion energy	132.961864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3025	52.37
2	A	3098	3019	22.20
3	A	3092	3013	61.40
4	A	3085	3006	5.50
5	A	3032	2954	8.68
6	A	3001	2924	19.92
7	A	2996	2920	22.52
8	A	1554	1514	205.81
9	A	1527	1488	9.34
10	A	1513	1475	7.65
11	A	1508	1470	0.87
12	A	1500	1461	1.93
13	A	1441	1404	10.31
14	A	1425	1389	16.99
15	A	1370	1335	8.71
16	A	1356	1321	47.86
17	A	1212	1181	16.02
18	A	1162	1133	11.40
19	A	1148	1119	25.22
20	A	958	934	0.10
21	A	950	926	1.13
22	A	924	900	15.93
23	A	872	850	106.98
24	A	810	789	405.33
25	A	571	557	0.50
26	A	463	452	1.01
27	A	406	396	6.12
28	A	315	307	0.35
29	A	267	260	0.89
30	A	204	199	0.68
31	A	191	186	0.07
32	A	169	165	0.64
33	A	33	32	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	0.554	0.000	1.382
C2	0.826	0.000	0.318
H3	2.535	-1.336	0.475
H4	1.771	-1.326	-1.135
H5	0.986	-2.176	0.217
C6	1.574	-1.293	-0.056
H7	2.533	1.339	0.476
H8	0.983	2.177	0.215
H9	1.771	1.326	-1.135
C10	1.573	1.294	-0.057
O11	-0.472	-0.001	-0.446
O12	-2.683	0.000	-0.161
N13	-1.620	-0.000	0.466

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0987	2.5564	3.0944	2.5063	2.1872	2.5558	2.5067	3.0945	2.1871	2.0961	3.5856	2.3585
C2	1.0987		2.1749	2.1820	2.1846	1.5401	2.1749	2.1846	2.1821	1.5401	1.5061	3.5417	2.4503
H3	2.5564	2.1749		1.7815	1.7808	1.0982	2.6753	3.8492	3.2035	2.8504	3.4163	5.4236	4.3641
H4	3.0944	2.1820	1.7815		1.7796	1.0967	3.2056	3.8355	2.6521	2.8399	2.6945	4.7482	3.9771
H5	2.5063	2.1846	1.7808	1.7796		1.0961	3.8494	4.3530	3.8355	3.5301	2.7013	4.2825	3.4039
C6	2.1872	1.5401	1.0982	1.0967	1.0961		2.8511	3.5301	2.8393	2.5868	2.4513	4.4508	3.4853
H7	2.5558	2.1749	2.6753	3.2056	3.8494	2.8511		1.7808	1.7815	1.0982	3.4166	5.4225	4.3631
H8	2.5067	2.1846	3.8492	3.8355	4.3530	3.5301	1.7808		1.7796	1.0961	2.7010	4.2801	3.4022
H9	3.0945	2.1821	3.2035	2.6521	3.8355	2.8393	1.7815	1.7796		1.0967	2.6957	4.7484	3.9773
C10	2.1871	1.5401	2.8504	2.8399	3.5301	2.5868	1.0982	1.0961	1.0967		2.4516	4.4498	3.4845
O11	2.0961	1.5061	3.4163	2.6945	2.7013	2.4513	3.4166	2.7010	2.6957	2.4516		2.2295	1.4660
O12	3.5856	3.5417	5.4236	4.7482	4.2825	4.4508	5.4225	4.2801	4.7484	4.4498	2.2295		1.2343
N13	2.3585	2.4503	4.3641	3.9771	3.4039	3.4853	4.3631	3.4022	3.9773	3.4845	1.4660	1.2343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.851	H1	C2	C10	110.844
H1	C2	O11	106.108	C2	C6	H3	109.910
C2	C6	H4	110.561	C2	C6	H5	110.799
C2	C10	H7	109.912	C2	C10	H8	110.798
C2	C10	H9	110.566	C2	O11	N13	111.058
H3	C6	H4	108.515	H3	C6	H5	108.495
H4	C6	H5	108.496	C6	C2	C10	114.238
C6	C2	O11	107.156	H7	C10	H8	108.492
H7	C10	H9	108.514	H8	C10	H9	108.495
C10	C2	O11	107.177	O11	N13	O12	111.017

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	H	0.144
2	C	0.097
3	H	0.149
4	H	0.163
5	H	0.162
6	C	-0.468
7	H	0.149
8	H	0.162
9	H	0.163
10	C	-0.468
11	O	-0.247
12	O	-0.111
13	N	0.105

	x	y	z	Total
	3.359	0.001	1.105	3.536
CHELPG
AIM
ESP

	x	y	z
x	11.214	-0.011	0.028
y	-0.011	6.565	-0.002
z	0.028	-0.002	6.310

<r²>	162.943
(<r²>)^1/2	12.765

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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