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	hartrees
Energy at 0K	-323.552912
Energy at 298.15K	-323.561773
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3035	21.78
2	A	3166	3033	14.24
3	A	3161	3028	38.43
4	A	3155	3022	0.02
5	A	3095	2964	6.98
6	A	3073	2943	11.79
7	A	3069	2940	13.91
8	A	1784	1709	268.53
9	A	1485	1422	6.54
10	A	1470	1408	7.23
11	A	1461	1400	0.12
12	A	1457	1396	0.15
13	A	1400	1341	19.10
14	A	1397	1338	23.71
15	A	1362	1305	23.43
16	A	1351	1294	0.62
17	A	1200	1149	20.04
18	A	1174	1124	8.13
19	A	1166	1117	21.17
20	A	989	948	5.53
21	A	942	902	0.28
22	A	925	886	0.81
23	A	913	875	193.39
24	A	865	829	419.27
25	A	630	604	5.42
26	A	489	468	1.03
27	A	426	408	4.22
28	A	323	309	0.81
29	A	292	280	1.32
30	A	221	212	0.89
31	A	203	194	0.05
32	A	184	176	0.36
33	A	33	31	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	-0.538	0.000	-1.360
C2	-0.806	0.000	-0.297
H3	-2.505	-1.302	-0.489
H4	-1.770	-1.303	1.128
H5	-0.969	-2.151	-0.214
C6	-1.555	-1.267	0.054
H7	-2.504	1.304	-0.489
H8	-0.967	2.151	-0.213
H9	-1.769	1.304	1.128
C10	-1.554	1.268	0.055
O11	0.443	-0.001	0.433
O12	2.540	-0.000	0.150
N13	1.521	0.000	-0.433

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0969	2.5148	3.0672	2.4753	2.1544	2.5143	2.4753	3.0672	2.1543	2.0442	3.4292	2.2583
C2	1.0969		2.1493	2.1581	2.1588	1.5132	2.1493	2.1589	2.1582	1.5132	1.4461	3.3759	2.3309
H3	2.5148	2.1493		1.7764	1.7763	1.0953	2.6053	3.7900	3.1536	2.7932	3.3515	5.2498	4.2320
H4	3.0672	2.1581	1.7764		1.7778	1.0953	3.1545	3.7917	2.6070	2.7942	2.6595	4.6074	3.8685
H5	2.4753	2.1588	1.7763	1.7778		1.0939	3.7900	4.3022	3.7917	3.4786	2.6527	4.1326	3.2983
C6	2.1544	1.5132	1.0953	1.0953	1.0939		2.7935	3.4786	2.7940	2.5345	2.3951	4.2878	3.3624
H7	2.5143	2.1493	2.6053	3.1545	3.7900	2.7935		1.7762	1.7765	1.0953	3.3516	5.2490	4.2311
H8	2.4753	2.1589	3.7900	3.7917	4.3022	3.4786	1.7762		1.7778	1.0939	2.6528	4.1310	3.2967
H9	3.0672	2.1582	3.1536	2.6070	3.7917	2.7940	1.7765	1.7778		1.0953	2.6601	4.6072	3.8681
C10	2.1543	1.5132	2.7932	2.7942	3.4786	2.5345	1.0953	1.0939	1.0953		2.3953	4.2870	3.3616
O11	2.0442	1.4461	3.3515	2.6595	2.6527	2.3951	3.3516	2.6528	2.6601	2.3953		2.1167	1.3835
O12	3.4292	3.3759	5.2498	4.6074	4.1326	4.2878	5.2490	4.1310	4.6072	4.2870	2.1167		1.1745
N13	2.2583	2.3309	4.2320	3.8685	3.2983	3.3624	4.2311	3.2967	3.8681	3.3616	1.3835	1.1745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.244	H1	C2	C10	110.236
H1	C2	O11	106.188	C2	C6	H3	109.936
C2	C6	H4	110.631	C2	C6	H5	110.772
C2	C10	H7	109.931	C2	C10	H8	110.771
C2	C10	H9	110.636	C2	O11	N13	110.910
H3	C6	H4	108.375	H3	C6	H5	108.459
H4	C6	H5	108.599	C6	C2	C10	113.745
C6	C2	O11	108.043	H7	C10	H8	108.457
H7	C10	H9	108.379	H8	C10	H9	108.598
C10	C2	O11	108.057	O11	N13	O12	111.422

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

using model chemistry: B1B95/aug-cc-pVDZ

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
1	H	-0.343
2	C	0.342
3	H	-0.132
4	H	-0.125
5	H	-0.190
6	C	0.759
7	H	-0.132
8	H	-0.190
9	H	-0.125
10	C	0.758
11	O	-0.558
12	O	-0.447
13	N	0.384

	x	y	z	Total
	-2.933	0.001	-0.794	3.039
CHELPG
AIM
ESP

	x	y	z
x	11.071	0.000	-0.025
y	0.000	7.655	-0.000
z	-0.025	-0.000	7.136

<r²>	190.331
(<r²>)^1/2	13.796

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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