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	hartrees
Energy at 0K	-323.668257
Energy at 298.15K	-323.677069
Nuclear repulsion energy	242.125324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3018	28.54
2	A	3128	3016	15.21
3	A	3124	3012	41.23
4	A	3117	3006	0.73
5	A	3063	2953	8.02
6	A	3049	2940	15.15
7	A	3045	2936	17.73
8	A	1738	1675	277.14
9	A	1514	1460	8.87
10	A	1500	1446	7.68
11	A	1491	1438	0.52
12	A	1486	1433	1.22
13	A	1427	1376	11.80
14	A	1413	1362	17.31
15	A	1374	1325	35.81
16	A	1367	1318	4.63
17	A	1208	1164	15.40
18	A	1160	1118	21.31
19	A	1157	1116	10.53
20	A	970	935	7.65
21	A	947	913	0.07
22	A	939	906	0.66
23	A	892	860	111.79
24	A	819	790	493.19
25	A	614	592	7.60
26	A	483	465	3.50
27	A	427	412	4.69
28	A	325	313	1.85
29	A	289	278	1.13
30	A	223	215	1.25
31	A	211	204	0.04
32	A	180	174	0.36
33	A	34	33	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.559	0.000	-1.367
C2	-0.820	-0.000	-0.302
H3	-2.525	-1.314	-0.481
H4	-1.780	-1.315	1.131
H5	-0.988	-2.162	-0.214
C6	-1.571	-1.277	0.056
H7	-2.524	1.316	-0.481
H8	-0.986	2.162	-0.214
H9	-1.779	1.315	1.131
C10	-1.570	1.278	0.057
O11	0.442	-0.001	0.432
O12	2.568	-0.000	0.157
N13	1.546	0.000	-0.441

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0961	2.5248	3.0751	2.4869	2.1637	2.5247	2.4867	3.0750	2.1636	2.0591	3.4793	2.3004
C2	1.0961		2.1602	2.1688	2.1699	1.5247	2.1603	2.1699	2.1688	1.5247	1.4598	3.4189	2.3701
H3	2.5248	2.1602		1.7756	1.7754	1.0951	2.6295	3.8105	3.1731	2.8136	3.3706	5.2985	4.2783
H4	3.0751	2.1688	1.7756		1.7757	1.0948	3.1732	3.8110	2.6302	2.8138	2.6741	4.6456	3.9068
H5	2.4869	2.1699	1.7754	1.7757		1.0938	3.8105	4.3232	3.8111	3.4986	2.6706	4.1780	3.3387
C6	2.1637	1.5247	1.0951	1.0948	1.0938		2.8137	3.4986	2.8138	2.5546	2.4133	4.3334	3.4058
H7	2.5247	2.1603	2.6295	3.1732	3.8105	2.8137		1.7754	1.7757	1.0951	3.3707	5.2979	4.2776
H8	2.4867	2.1699	3.8105	3.8110	4.3232	3.4986	1.7754		1.7757	1.0938	2.6705	4.1766	3.3371
H9	3.0750	2.1688	3.1731	2.6302	3.8111	2.8138	1.7757	1.7757		1.0948	2.6741	4.6449	3.9060
C10	2.1636	1.5247	2.8136	2.8138	3.4986	2.5546	1.0951	1.0938	1.0948		2.4134	4.3326	3.4050
O11	2.0591	1.4598	3.3706	2.6741	2.6706	2.4133	3.3707	2.6705	2.6741	2.4134		2.1441	1.4080
O12	3.4793	3.4189	5.2985	4.6456	4.1780	4.3334	5.2979	4.1766	4.6449	4.3326	2.1441		1.1841
N13	2.3004	2.3701	4.2783	3.9068	3.3387	3.4058	4.2776	3.3371	3.9060	3.4050	1.4080	1.1841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.223	H1	C2	C10	110.212
H1	C2	O11	106.476	C2	C6	H3	110.006
C2	C6	H4	110.706	C2	C6	H5	110.853
C2	C10	H7	110.008	C2	C10	H8	110.848
C2	C10	H9	110.705	C2	O11	N13	111.459
H3	C6	H4	108.345	H3	C6	H5	108.403
H4	C6	H5	108.451	C6	C2	C10	113.803
C6	C2	O11	107.906	H7	C10	H8	108.403
H7	C10	H9	108.352	H8	C10	H9	108.450
C10	C2	O11	107.905	O11	N13	O12	111.320

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

using model chemistry: B3LYP/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	H	0.147	-0.146
2	C	0.168	0.809
3	H	0.151	0.118
4	H	0.162	0.115
5	H	0.160	0.150
6	C	-0.499	-0.530
7	H	0.151	0.118
8	H	0.160	0.150
9	H	0.162	0.115
10	C	-0.500	-0.530
11	O	-0.044	-0.296
12	O	-0.003	-0.139
13	N	-0.216	0.065

	x	y	z	Total
	-3.014	0.001	-0.890	3.143
CHELPG
AIM
ESP	-2.906	0.001	-0.962	3.061

	x	y	z
x	10.995	0.005	-0.036
y	0.005	7.112	0.001
z	-0.036	0.001	6.782

<r²>	194.006
(<r²>)^1/2	13.929

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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