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	hartrees
Energy at 0K	-232.488420
Energy at 298.15K	-232.496765
HF Energy	-232.488420
Nuclear repulsion energy	175.116012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3005	27.41
2	A'	3104	2996	59.91
3	A'	3067	2960	4.54
4	A'	3029	2923	20.28
5	A'	2824	2725	119.80
6	A'	1816	1752	178.03
7	A'	1523	1469	10.88
8	A'	1514	1461	5.75
9	A'	1430	1380	0.60
10	A'	1413	1364	3.41
11	A'	1308	1262	1.60
12	A'	1182	1141	2.73
13	A'	1174	1133	8.30
14	A'	915	883	18.30
15	A'	836	807	20.20
16	A'	533	514	5.31
17	A'	333	321	6.46
18	A'	318	306	0.18
19	A'	222	214	0.98
20	A"	3113	3004	19.80
21	A"	3098	2989	2.50
22	A"	3027	2921	25.71
23	A"	1501	1449	1.05
24	A"	1499	1447	0.59
25	A"	1399	1350	0.63
26	A"	1342	1295	2.15
27	A"	1132	1093	0.52
28	A"	983	949	0.14
29	A"	951	917	0.27
30	A"	924	891	1.16
31	A"	313	302	0.54
32	A"	205	198	0.06
33	A"	69	66	4.43

Atom	x (Å)	y (Å)	z (Å)
H1	0.316	0.569	2.174
H2	0.316	0.569	-2.174
H3	-1.034	1.344	-1.324
H4	-1.034	1.344	1.324
H5	0.579	2.071	1.267
H6	0.579	2.071	-1.267
C7	0.038	1.119	-1.270
C8	0.038	1.119	1.270
H9	1.428	0.037	0.000
C10	0.370	0.316	0.000
C11	-0.430	-0.972	0.000
H12	-1.537	-0.817	0.000
O13	0.038	-2.086	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3475	3.8283	1.7739	1.7737	3.7638	3.4982	1.0943	2.4991	2.1891	2.7670	3.1749	3.4425
H2	4.3475		1.7739	3.8283	3.7638	1.7737	1.0943	3.4982	2.4991	2.1891	2.7670	3.1749	3.4425
H3	3.8283	1.7739		2.6473	3.1373	1.7699	1.0965	2.8152	3.0862	2.1863	2.7350	2.5834	3.8294
H4	1.7739	3.8283	2.6473		1.7699	3.1373	2.8152	1.0965	3.0862	2.1863	2.7350	2.5834	3.8294
H5	1.7737	3.7638	3.1373	1.7699		2.5347	2.7632	1.0948	2.5429	2.1749	3.4470	3.7975	4.3791
H6	3.7638	1.7737	1.7699	3.1373	2.5347		1.0948	2.7632	2.5429	2.1749	3.4470	3.7975	4.3791
C7	3.4982	1.0943	1.0965	2.8152	2.7632	1.0948		2.5394	2.1720	1.5387	2.4906	2.7999	3.4473
C8	1.0943	3.4982	2.8152	1.0965	1.0948	2.7632	2.5394		2.1720	1.5387	2.4906	2.7999	3.4473
H9	2.4991	2.4991	3.0862	3.0862	2.5429	2.5429	2.1720	2.1720		1.0948	2.1144	3.0856	2.5374
C10	2.1891	2.1891	2.1863	2.1863	2.1749	2.1749	1.5387	1.5387	1.0948		1.5158	2.2176	2.4244
C11	2.7670	2.7670	2.7350	2.7350	3.4470	3.4470	2.4906	2.4906	2.1144	1.5158		1.1175	1.2082
H12	3.1749	3.1749	2.5834	2.5834	3.7975	3.7975	2.7999	2.7999	3.0856	2.2176	1.1175		2.0223
O13	3.4425	3.4425	3.8294	3.8294	4.3791	4.3791	3.4473	3.4473	2.5374	2.4244	1.2082	2.0223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.134	H1	C8	H5	108.245
H1	C8	C10	111.369	H2	C7	H3	108.134
H2	C7	H6	108.245	H2	C7	C10	111.369
H3	C7	H6	107.745	H3	C7	C10	111.011
H4	C8	H5	107.745	H4	C8	C10	111.011
H5	C8	C10	110.212	H6	C7	C10	110.212
C7	C10	C8	111.213	C7	C10	H9	109.982
C7	C10	C11	109.247	C8	C10	H9	109.982
C8	C10	C11	109.247	H9	C10	C11	107.073
C10	C11	H12	113.874	C10	C11	O13	125.370
H12	C11	O13	120.756

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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