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	hartrees
Energy at 0K	-231.868890
Energy at 298.15K	-231.877415
HF Energy	-231.032620
Nuclear repulsion energy	175.632626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3004	23.37
2	A'	3165	2998	46.60
3	A'	3120	2955	4.68
4	A'	3075	2912	15.40
5	A'	2917	2762	112.16
6	A'	1785	1691	129.42
7	A'	1551	1469	23.45
8	A'	1544	1462	8.81
9	A'	1458	1380	5.56
10	A'	1437	1361	3.30
11	A'	1342	1271	0.34
12	A'	1214	1150	0.03
13	A'	1206	1142	8.19
14	A'	958	907	16.38
15	A'	866	821	22.34
16	A'	556	527	5.73
17	A'	360	341	6.60
18	A'	338	320	0.19
19	A'	245	232	0.82
20	A"	3171	3004	12.73
21	A"	3160	2993	3.13
22	A"	3073	2911	21.82
23	A"	1531	1450	3.18
24	A"	1524	1443	1.35
25	A"	1435	1359	8.77
26	A"	1373	1300	0.37
27	A"	1167	1105	1.02
28	A"	1014	960	0.80
29	A"	970	918	0.29
30	A"	949	898	1.55
31	A"	341	323	0.65
32	A"	217	205	0.03
33	A"	60	56	5.22

Atom	x (Å)	y (Å)	z (Å)
H1	-0.226	0.589	2.167
H2	-0.226	0.589	-2.167
H3	-1.700	0.113	-1.306
H4	-1.700	0.113	1.306
H5	-1.164	1.796	1.275
H6	-1.164	1.796	-1.275
C7	-0.817	0.759	-1.264
C8	-0.817	0.759	1.264
H9	0.909	1.094	0.000
C10	0.000	0.484	0.000
C11	0.446	-0.957	0.000
H12	-0.388	-1.697	0.000
O13	1.599	-1.333	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3334	3.8024	1.7716	1.7689	3.7656	3.4851	1.0926	2.4973	2.1810	2.7454	3.1540	3.4237
H2	4.3334		1.7716	3.8024	3.7656	1.7689	1.0926	3.4851	2.4973	2.1810	2.7454	3.1540	3.4237
H3	3.8024	1.7716		2.6122	3.1273	1.7659	1.0944	2.7928	3.0774	2.1753	2.7301	2.5890	3.8312
H4	1.7716	3.8024	2.6122		1.7659	3.1273	2.7928	1.0944	3.0774	2.1753	2.7301	2.5890	3.8312
H5	1.7689	3.7656	3.1273	1.7659		2.5501	2.7639	1.0927	2.5325	2.1678	3.4340	3.7980	4.3643
H6	3.7656	1.7689	1.7659	3.1273	2.5501		1.0927	2.7639	2.5325	2.1678	3.4340	3.7980	4.3643
C7	3.4851	1.0926	1.0944	2.7928	2.7639	1.0927		2.5273	2.1651	1.5298	2.4774	2.7953	3.4370
C8	1.0926	3.4851	2.7928	1.0944	1.0927	2.7639	2.5273		2.1651	1.5298	2.4774	2.7953	3.4370
H9	2.4973	2.4973	3.0774	3.0774	2.5325	2.5325	2.1651	2.1651		1.0942	2.1022	3.0770	2.5231
C10	2.1810	2.1810	2.1753	2.1753	2.1678	2.1678	1.5298	1.5298	1.0942		1.5085	2.2153	2.4207
C11	2.7454	2.7454	2.7301	2.7301	3.4340	3.4340	2.4774	2.4774	2.1022	1.5085		1.1145	1.2130
H12	3.1540	3.1540	2.5890	2.5890	3.7980	3.7980	2.7953	2.7953	3.0770	2.2153	1.1145		2.0197
O13	3.4237	3.4237	3.8312	3.8312	4.3643	4.3643	3.4370	3.4370	2.5231	2.4207	1.2130	2.0197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.204	H1	C8	H5	108.080
H1	C8	C10	111.449	H2	C7	H3	108.204
H2	C7	H6	108.080	H2	C7	C10	111.449
H3	C7	H6	107.690	H3	C7	C10	110.891
H4	C8	H5	107.690	H4	C8	C10	110.891
H5	C8	C10	110.394	H6	C7	C10	110.394
C7	C10	C8	111.383	C7	C10	H9	110.093
C7	C10	C11	109.245	C8	C10	H9	110.093
C8	C10	C11	109.245	H9	C10	C11	106.660
C10	C11	H12	114.410	C10	C11	O13	125.255
H12	C11	O13	120.334

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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