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	hartrees
Energy at 0K	-230.231977
Energy at 298.15K	-230.240524
HF Energy	-229.692919
Nuclear repulsion energy	173.086554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3002	29.84
2	A'	3095	2999	44.39
3	A'	3067	2973	1.14
4	A'	3022	2929	14.07
5	A'	2866	2778	98.23
6	A'	1689	1637	77.74
7	A'	1584	1535	17.04
8	A'	1580	1532	4.89
9	A'	1482	1437	3.86
10	A'	1450	1405	1.73
11	A'	1346	1304	0.96
12	A'	1222	1185	1.09
13	A'	1193	1157	4.26
14	A'	910	882	19.71
15	A'	840	814	21.48
16	A'	534	517	4.36
17	A'	347	336	5.45
18	A'	342	331	1.09
19	A'	242	235	0.76
20	A"	3095	3000	12.33
21	A"	3083	2988	6.55
22	A"	3020	2927	18.08
23	A"	1570	1522	2.83
24	A"	1566	1518	0.20
25	A"	1464	1419	5.63
26	A"	1386	1343	0.67
27	A"	1147	1112	1.67
28	A"	998	967	0.04
29	A"	986	956	1.06
30	A"	957	928	1.38
31	A"	342	332	0.54
32	A"	231	224	0.06
33	A"	78	76	4.31

Atom	x (Å)	y (Å)	z (Å)
H1	-0.247	0.603	2.187
H2	-0.247	0.603	-2.187
H3	-1.709	0.071	-1.305
H4	-1.709	0.071	1.305
H5	-1.227	1.790	1.280
H6	-1.227	1.790	-1.280
C7	-0.848	0.758	-1.280
C8	-0.848	0.758	1.280
H9	0.896	1.135	0.000
C10	0.000	0.500	0.000
C11	0.470	-0.956	0.000
H12	-0.381	-1.675	0.000
O13	1.651	-1.343	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3750	3.8230	1.7882	1.7867	3.7940	3.5228	1.0993	2.5251	2.2038	2.7801	3.1605	3.4892
H2	4.3750		1.7882	3.8230	3.7940	1.7867	1.0993	3.5228	2.5251	2.2038	2.7801	3.1605	3.4892
H3	3.8230	1.7882		2.6097	3.1412	1.7848	1.1011	2.8097	3.1018	2.1923	2.7395	2.5525	3.8721
H4	1.7882	3.8230	2.6097		1.7848	3.1412	2.8097	1.1011	3.1018	2.1923	2.7395	2.5525	3.8721
H5	1.7867	3.7940	3.1412	1.7848		2.5604	2.7864	1.0991	2.5643	2.1925	3.4725	3.7890	4.4426
H6	3.7940	1.7867	1.7848	3.1412	2.5604		1.0991	2.7864	2.5643	2.1925	3.4725	3.7890	4.4426
C7	3.5228	1.0993	1.1011	2.8097	2.7864	1.0991		2.5604	2.1966	1.5572	2.5128	2.7883	3.5072
C8	1.0993	3.5228	2.8097	1.1011	1.0991	2.7864	2.5604		2.1966	1.5572	2.5128	2.7883	3.5072
H9	2.5251	2.5251	3.1018	3.1018	2.5643	2.5643	2.1966	2.1966		1.0985	2.1346	3.0863	2.5907
C10	2.2038	2.2038	2.1923	2.1923	2.1925	2.1925	1.5572	1.5572	1.0985		1.5304	2.2079	2.4747
C11	2.7801	2.7801	2.7395	2.7395	3.4725	3.4725	2.5128	2.5128	2.1346	1.5304		1.1131	1.2432
H12	3.1605	3.1605	2.5525	2.5525	3.7890	3.7890	2.7883	2.7883	3.0863	2.2079	1.1131		2.0586
O13	3.4892	3.4892	3.8721	3.8721	4.4426	4.4426	3.5072	3.5072	2.5907	2.4747	1.2432	2.0586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.713	H1	C8	H5	108.722
H1	C8	C10	110.933	H2	C7	H3	108.713
H2	C7	H6	108.722	H2	C7	C10	110.933
H3	C7	H6	108.424	H3	C7	C10	109.934
H4	C8	H5	108.424	H4	C8	C10	109.934
H5	C8	C10	110.059	H6	C7	C10	110.059
C7	C10	C8	110.600	C7	C10	H9	110.417
C7	C10	C11	108.946	C8	C10	H9	110.417
C8	C10	C11	108.946	H9	C10	C11	107.436
C10	C11	H12	112.315	C10	C11	O13	126.002
H12	C11	O13	121.683

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

using model chemistry: QCISD/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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All results from a given calculation for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

using model chemistry: QCISD/3-21G

States and conformations

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