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	hartrees
Energy at 0K	-230.998397
Energy at 298.15K	-231.007128
Nuclear repulsion energy	176.313871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	2944	53.06
2	A'	3256	2939	75.10
3	A'	3226	2912	1.15
4	A'	3183	2873	24.35
5	A'	3088	2787	94.31
6	A'	2026	1828	235.70
7	A'	1639	1479	13.30
8	A'	1632	1473	4.22
9	A'	1560	1408	1.06
10	A'	1546	1395	7.26
11	A'	1442	1301	3.01
12	A'	1290	1164	0.05
13	A'	1283	1158	12.66
14	A'	997	900	13.20
15	A'	903	815	17.28
16	A'	582	525	9.50
17	A'	381	344	10.26
18	A'	354	320	0.16
19	A'	253	228	0.98
20	A"	3259	2941	17.41
21	A"	3244	2928	11.13
22	A"	3178	2868	30.71
23	A"	1620	1462	1.94
24	A"	1616	1458	0.26
25	A"	1538	1388	2.16
26	A"	1468	1325	0.92
27	A"	1248	1126	0.38
28	A"	1061	957	0.22
29	A"	1044	942	0.92
30	A"	1008	910	0.53
31	A"	353	319	0.88
32	A"	228	205	0.02
33	A"	69	62	9.10

Atom	x (Å)	y (Å)	z (Å)
H1	-0.226	0.584	2.163
H2	-0.226	0.584	-2.163
H3	-1.700	0.133	-1.317
H4	-1.700	0.133	1.317
H5	-1.141	1.795	1.282
H6	-1.141	1.795	-1.282
C7	-0.814	0.761	-1.268
C8	-0.814	0.761	1.268
H9	0.900	1.082	0.000
C10	0.000	0.476	0.000
C11	0.450	-0.966	0.000
H12	-0.364	-1.706	0.000
O13	1.583	-1.324	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3269	3.8063	1.7584	1.7553	3.7651	3.4863	1.0852	2.4893	2.1779	2.7462	3.1531	3.4051
H2	4.3269		1.7584	3.8063	3.7651	1.7553	1.0852	3.4863	2.4893	2.1779	2.7462	3.1531	3.4051
H3	3.8063	1.7584		2.6337	3.1350	1.7536	1.0870	2.8041	3.0649	2.1777	2.7512	2.6272	3.8263
H4	1.7584	3.8063	2.6337		1.7536	3.1350	2.8041	1.0870	3.0649	2.1777	2.7512	2.6272	3.8263
H5	1.7553	3.7651	3.1350	1.7536		2.5642	2.7716	1.0848	2.5135	2.1651	3.4356	3.8085	4.3353
H6	3.7651	1.7553	1.7536	3.1350	2.5642		1.0848	2.7716	2.5135	2.1651	3.4356	3.8085	4.3353
C7	3.4863	1.0852	1.0870	2.8041	2.7716	1.0848		2.5368	2.1561	1.5339	2.4883	2.8101	3.4209
C8	1.0852	3.4863	2.8041	1.0870	1.0848	2.7716	2.5368		2.1561	1.5339	2.4883	2.8101	3.4209
H9	2.4893	2.4893	3.0649	3.0649	2.5135	2.5135	2.1561	2.1561		1.0849	2.0972	3.0610	2.5010
C10	2.1779	2.1779	2.1777	2.1777	2.1651	2.1651	1.5339	1.5339	1.0849		1.5107	2.2117	2.3968
C11	2.7462	2.7462	2.7512	2.7512	3.4356	3.4356	2.4883	2.4883	2.0972	1.5107		1.1001	1.1882
H12	3.1531	3.1531	2.6272	2.6272	3.8085	3.8085	2.8101	2.8101	3.0610	2.2117	1.1001		1.9849
O13	3.4051	3.4051	3.8263	3.8263	4.3353	4.3353	3.4209	3.4209	2.5010	2.3968	1.1882	1.9849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.087	H1	C8	H5	107.973
H1	C8	C10	111.361	H2	C7	H3	108.087
H2	C7	H6	107.973	H2	C7	C10	111.361
H3	C7	H6	107.688	H3	C7	C10	111.232
H4	C8	H5	107.688	H4	C8	C10	111.232
H5	C8	C10	110.357	H6	C7	C10	110.357
C7	C10	C8	111.561	C7	C10	H9	109.637
C7	C10	C11	109.619	C8	C10	H9	109.637
C8	C10	C11	109.619	H9	C10	C11	106.643
C10	C11	H12	114.892	C10	C11	O13	124.835
H12	C11	O13	120.274

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	H	0.132	0.058
2	H	0.132	0.058
3	H	0.116	0.050
4	H	0.116	0.050
5	H	0.129	0.073
6	H	0.129	0.073
7	C	-0.343	-0.265
8	C	-0.343	-0.265
9	H	0.155	-0.040
10	C	-0.229	0.283
11	C	0.403	0.489
12	H	0.087	-0.030
13	O	-0.484	-0.531

	x	y	z	Total
	-2.719	1.484	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	6.838	-0.511	0.000
y	-0.511	6.310	0.000
z	0.000	0.000	5.853

<r²>	134.234
(<r²>)^1/2	11.586

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

using model chemistry: HF/6-31G**

States and conformations

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