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	hartrees
Energy at 0K	-232.467344
Energy at 298.15K	-232.475814
HF Energy	-232.467344
Nuclear repulsion energy	175.971851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3001	28.38
2	A'	3131	2990	49.92
3	A'	3093	2954	4.04
4	A'	3054	2916	18.00
5	A'	2870	2741	103.86
6	A'	1854	1771	224.18
7	A'	1519	1451	20.36
8	A'	1515	1447	8.56
9	A'	1444	1379	0.83
10	A'	1428	1363	5.37
11	A'	1330	1270	0.72
12	A'	1195	1141	8.18
13	A'	1192	1138	1.04
14	A'	933	891	18.75
15	A'	858	820	21.10
16	A'	555	530	5.51
17	A'	363	346	7.88
18	A'	341	326	0.32
19	A'	247	236	0.79
20	A"	3141	3000	11.08
21	A"	3125	2984	7.55
22	A"	3052	2914	22.53
23	A"	1503	1435	2.87
24	A"	1494	1427	0.57
25	A"	1411	1348	5.65
26	A"	1350	1289	0.39
27	A"	1149	1098	1.28
28	A"	996	951	0.19
29	A"	963	920	0.49
30	A"	941	899	1.34
31	A"	332	317	0.54
32	A"	220	210	0.03
33	A"	33	31	7.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.306	0.561	2.168
H2	0.306	0.561	-2.168
H3	-1.031	1.343	-1.312
H4	-1.031	1.343	1.312
H5	0.583	2.057	1.268
H6	0.583	2.057	-1.268
C7	0.037	1.112	-1.265
C8	0.037	1.112	1.265
H9	1.425	0.038	0.000
C10	0.369	0.315	0.000
C11	-0.428	-0.964	0.000
H12	-1.531	-0.826	0.000
O13	0.037	-2.073	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3353	3.8083	1.7694	1.7673	3.7575	3.4867	1.0912	2.4951	2.1825	2.7499	3.1617	3.4215
H2	4.3353		1.7694	3.8083	3.7575	1.7673	1.0912	3.4867	2.4951	2.1825	2.7499	3.1617	3.4215
H3	3.8083	1.7694		2.6233	3.1251	1.7643	1.0936	2.7985	3.0749	2.1763	2.7214	2.5839	3.8118
H4	1.7694	3.8083	2.6233		1.7643	3.1251	2.7985	1.0936	3.0749	2.1763	2.7214	2.5839	3.8118
H5	1.7673	3.7575	3.1251	1.7643		2.5363	2.7579	1.0911	2.5286	2.1648	3.4283	3.7927	4.3540
H6	3.7575	1.7673	1.7643	3.1251	2.5363		1.0911	2.7579	2.5286	2.1648	3.4283	3.7927	4.3540
C7	3.4867	1.0912	1.0936	2.7985	2.7579	1.0911		2.5296	2.1631	1.5311	2.4746	2.7952	3.4263
C8	1.0912	3.4867	2.7985	1.0936	1.0911	2.7579	2.5296		2.1631	1.5311	2.4746	2.7952	3.4263
H9	2.4951	2.4951	3.0749	3.0749	2.5286	2.5286	2.1631	2.1631		1.0918	2.1067	3.0799	2.5261
C10	2.1825	2.1825	2.1763	2.1763	2.1648	2.1648	1.5311	1.5311	1.0918		1.5072	2.2166	2.4109
C11	2.7499	2.7499	2.7214	2.7214	3.4283	3.4283	2.4746	2.4746	2.1067	1.5072		1.1117	1.2025
H12	3.1617	3.1617	2.5839	2.5839	3.7927	3.7927	2.7952	2.7952	3.0799	2.2166	1.1117		2.0036
O13	3.4215	3.4215	3.8118	3.8118	4.3540	4.3540	3.4263	3.4263	2.5261	2.4109	1.2025	2.0036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.165	H1	C8	H5	108.158
H1	C8	C10	111.569	H2	C7	H3	108.165
H2	C7	H6	108.158	H2	C7	C10	111.569
H3	C7	H6	107.718	H3	C7	C10	110.933
H4	C8	H5	107.718	H4	C8	C10	110.933
H5	C8	C10	110.166	H6	C7	C10	110.166
C7	C10	C8	111.397	C7	C10	H9	109.989
C7	C10	C11	109.072	C8	C10	H9	109.989
C8	C10	C11	109.072	H9	C10	C11	107.221
C10	C11	H12	114.806	C10	C11	O13	125.300
H12	C11	O13	119.894

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

using model chemistry: wB97X-D/TZVP

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	0.141
2	H	0.141
3	H	0.120
4	H	0.120
5	H	0.136
6	H	0.136
7	C	-0.383
8	C	-0.383
9	H	0.146
10	C	-0.058
11	C	0.102
12	H	0.059
13	O	-0.274

	x	y	z	Total
	-0.489	2.950	0.000	2.990
CHELPG
AIM
ESP

	x	y	z
x	7.002	-0.205	0.000
y	-0.205	8.356	0.000
z	0.000	0.000	6.934

<r²>	134.269
(<r²>)^1/2	11.587

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

using model chemistry: wB97X-D/TZVP

States and conformations

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