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	hartrees
Energy at 0K	-231.061881
Energy at 298.15K	-231.070437
Nuclear repulsion energy	175.100758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3015	17.90
2	A'	3147	3011	37.78
3	A'	3119	2984	2.67
4	A'	3063	2930	14.88
5	A'	2868	2744	108.67
6	A'	1771	1694	124.98
7	A'	1567	1500	25.68
8	A'	1561	1493	10.85
9	A'	1463	1400	7.77
10	A'	1437	1375	2.00
11	A'	1329	1271	0.48
12	A'	1206	1154	1.02
13	A'	1190	1138	3.58
14	A'	925	885	24.84
15	A'	857	820	28.39
16	A'	541	517	5.48
17	A'	343	328	5.79
18	A'	338	323	0.86
19	A'	244	234	0.91
20	A"	3150	3014	13.66
21	A"	3135	2999	3.28
22	A"	3062	2929	16.23
23	A"	1548	1481	2.59
24	A"	1543	1477	2.20
25	A"	1443	1381	11.42
26	A"	1362	1303	0.56
27	A"	1148	1098	1.60
28	A"	1002	959	0.02
29	A"	989	946	0.29
30	A"	967	926	4.51
31	A"	344	329	0.68
32	A"	228	218	0.15
33	A"	83	80	3.56

Atom	x (Å)	y (Å)	z (Å)
H1	0.304	0.581	2.171
H2	0.304	0.581	-2.171
H3	-1.052	1.307	-1.280
H4	-1.052	1.307	1.280
H5	0.541	2.085	1.255
H6	0.541	2.085	-1.255
C7	0.027	1.120	-1.261
C8	0.027	1.120	1.261
H9	1.457	0.054	0.000
C10	0.397	0.318	0.000
C11	-0.411	-0.960	0.000
H12	-1.503	-0.747	0.000
O13	0.027	-2.104	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3411	3.7783	1.7781	1.7769	3.7486	3.4842	1.0933	2.5135	2.1884	2.7563	3.1208	3.4640
H2	4.3411		1.7781	3.7783	3.7486	1.7769	1.0933	3.4842	2.5135	2.1884	2.7563	3.1208	3.4640
H3	3.7783	1.7781		2.5601	3.0936	1.7735	1.0959	2.7668	3.0835	2.1723	2.6812	2.4618	3.8004
H4	1.7781	3.7783	2.5601		1.7735	3.0936	2.7668	1.0959	3.0835	2.1723	2.6812	2.4618	3.8004
H5	1.7769	3.7486	3.0936	1.7735		2.5096	2.7428	1.0937	2.5574	2.1723	3.4283	3.7110	4.4035
H6	3.7486	1.7769	1.7735	3.0936	2.5096		1.0937	2.7428	2.5574	2.1723	3.4283	3.7110	4.4035
C7	3.4842	1.0933	1.0959	2.7668	2.7428	1.0937		2.5211	2.1841	1.5392	2.4710	2.7227	3.4618
C8	1.0933	3.4842	2.7668	1.0959	1.0937	2.7428	2.5211		2.1841	1.5392	2.4710	2.7227	3.4618
H9	2.5135	2.5135	3.0835	3.0835	2.5574	2.5574	2.1841	2.1841		1.0925	2.1256	3.0662	2.5890
C10	2.1884	2.1884	2.1723	2.1723	2.1723	2.1723	1.5392	1.5392	1.0925		1.5117	2.1776	2.4502
C11	2.7563	2.7563	2.6812	2.6812	3.4283	3.4283	2.4710	2.4710	2.1256	1.5117		1.1120	1.2256
H12	3.1208	3.1208	2.4618	2.4618	3.7110	3.7110	2.7227	2.7227	3.0662	2.1776	1.1120		2.0452
O13	3.4640	3.4640	3.8004	3.8004	4.4035	4.4035	3.4618	3.4618	2.5890	2.4502	1.2256	2.0452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.625	H1	C8	H5	108.673
H1	C8	C10	111.335	H2	C7	H3	108.625
H2	C7	H6	108.673	H2	C7	C10	111.335
H3	C7	H6	108.188	H3	C7	C10	109.908
H4	C8	H5	108.188	H4	C8	C10	109.908
H5	C8	C10	110.039	H6	C7	C10	110.039
C7	C10	C8	109.961	C7	C10	H9	111.048
C7	C10	C11	108.169	C8	C10	H9	111.048
C8	C10	C11	108.169	H9	C10	C11	108.340
C10	C11	H12	111.282	C10	C11	O13	126.726
H12	C11	O13	121.992

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)

using model chemistry: B1B95/3-21G

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	0.222
2	H	0.222
3	H	0.207
4	H	0.207
5	H	0.220
6	H	0.220
7	C	-0.577
8	C	-0.577
9	H	0.243
10	C	-0.427
11	C	0.306
12	H	0.156
13	O	-0.423

	x	y	z	Total
	-0.381	2.697	0.000	2.724
CHELPG
AIM
ESP

	x	y	z
x	5.780	-0.137	0.000
y	-0.137	7.062	0.000
z	0.000	0.000	5.611

<r²>	134.809
(<r²>)^1/2	11.611

All results from a given calculation for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)