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	hartrees
Energy at 0K	-232.192982
Energy at 298.15K
HF Energy	-231.955620
Nuclear repulsion energy	175.219552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3000	26.20
2	A'	3153	2992	52.21
3	A'	3109	2950	5.84
4	A'	3078	2920	16.65
5	A'	2913	2763	111.85
6	A'	1813	1720	150.97
7	A'	1560	1480	14.50
8	A'	1554	1474	6.71
9	A'	1466	1391	1.72
10	A'	1445	1371	2.86
11	A'	1347	1277	1.30
12	A'	1213	1151	0.47
13	A'	1205	1143	8.61
14	A'	943	895	18.51
15	A'	861	817	19.92
16	A'	549	521	5.80
17	A'	356	338	7.09
18	A'	335	318	0.23
19	A'	236	224	0.83
20	A"	3161	2999	15.64
21	A"	3148	2986	3.83
22	A"	3076	2918	21.65
23	A"	1541	1462	2.04
24	A"	1538	1459	0.65
25	A"	1444	1370	2.67
26	A"	1380	1309	1.33
27	A"	1159	1100	0.40
28	A"	1005	953	0.18
29	A"	973	924	0.69
30	A"	952	903	1.00
31	A"	332	315	0.56
32	A"	217	206	0.05
33	A"	63	59	5.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.298	0.560	2.171
H2	0.298	0.560	-2.171
H3	-1.026	1.369	-1.314
H4	-1.026	1.369	1.314
H5	0.602	2.058	1.277
H6	0.602	2.058	-1.277
C7	0.040	1.120	-1.268
C8	0.040	1.120	1.268
H9	1.420	0.033	0.000
C10	0.364	0.317	0.000
C11	-0.434	-0.972	0.000
H12	-1.538	-0.818	0.000
O13	0.040	-2.087	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3426	3.8145	1.7724	1.7708	3.7720	3.4940	1.0937	2.5006	2.1858	2.7561	3.1596	3.4336
H2	4.3426		1.7724	3.8145	3.7720	1.7708	1.0937	3.4940	2.5006	2.1858	2.7561	3.1596	3.4336
H3	3.8145	1.7724		2.6272	3.1364	1.7681	1.0952	2.8039	3.0813	2.1824	2.7485	2.6015	3.8477
H4	1.7724	3.8145	2.6272		1.7681	3.1364	2.8039	1.0952	3.0813	2.1824	2.7485	2.6015	3.8477
H5	1.7708	3.7720	3.1364	1.7681		2.5544	2.7701	1.0936	2.5305	2.1724	3.4472	3.8053	4.3739
H6	3.7720	1.7708	1.7681	3.1364	2.5544		1.0936	2.7701	2.5305	2.1724	3.4472	3.8053	4.3739
C7	3.4940	1.0937	1.0952	2.8039	2.7701	1.0936		2.5359	2.1671	1.5354	2.4915	2.8021	3.4489
C8	1.0937	3.4940	2.8039	1.0952	1.0936	2.7701	2.5359		2.1671	1.5354	2.4915	2.8021	3.4489
H9	2.5006	2.5006	3.0813	3.0813	2.5305	2.5305	2.1671	2.1671		1.0942	2.1085	3.0782	2.5298
C10	2.1858	2.1858	2.1824	2.1824	2.1724	2.1724	1.5354	1.5354	1.0942		1.5155	2.2147	2.4260
C11	2.7561	2.7561	2.7485	2.7485	3.4472	3.4472	2.4915	2.4915	2.1085	1.5155		1.1154	1.2117
H12	3.1596	3.1596	2.6015	2.6015	3.8053	3.8053	2.8021	2.8021	3.0782	2.2147	1.1154		2.0253
O13	3.4336	3.4336	3.8477	3.8477	4.3739	4.3739	3.4489	3.4489	2.5298	2.4260	1.2117	2.0253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.142	H1	C8	H5	108.112
H1	C8	C10	111.378	H2	C7	H3	108.142
H2	C7	H6	108.112	H2	C7	C10	111.378
H3	C7	H6	107.764	H3	C7	C10	111.008
H4	C8	H5	107.764	H4	C8	C10	111.008
H5	C8	C10	110.308	H6	C7	C10	110.308
C7	C10	C8	111.337	C7	C10	H9	109.860
C7	C10	C11	109.496	C8	C10	H9	109.860
C8	C10	C11	109.496	H9	C10	C11	106.678
C10	C11	H12	113.795	C10	C11	O13	125.267
H12	C11	O13	120.938

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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