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	hartrees
Energy at 0K	-230.927000
Energy at 298.15K	-230.935603
HF Energy	-230.927000
Nuclear repulsion energy	175.012197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3037	16.28
2	A'	3149	3033	36.78
3	A'	3119	3005	1.66
4	A'	3065	2952	13.72
5	A'	2879	2773	105.15
6	A'	1780	1714	124.58
7	A'	1572	1514	25.97
8	A'	1565	1507	11.47
9	A'	1470	1416	7.38
10	A'	1444	1391	3.07
11	A'	1337	1288	0.43
12	A'	1214	1169	1.04
13	A'	1199	1155	3.24
14	A'	933	899	25.76
15	A'	863	832	29.23
16	A'	547	527	5.59
17	A'	353	340	5.80
18	A'	345	332	0.89
19	A'	249	240	0.82
20	A"	3151	3036	12.55
21	A"	3137	3022	3.18
22	A"	3063	2950	16.16
23	A"	1551	1494	2.60
24	A"	1547	1490	2.60
25	A"	1448	1395	13.20
26	A"	1370	1319	0.49
27	A"	1157	1114	1.63
28	A"	1009	972	0.03
29	A"	995	959	0.38
30	A"	974	938	4.65
31	A"	350	337	0.78
32	A"	230	222	0.16
33	A"	81	78	3.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.270	0.565	2.174
H2	0.270	0.565	-2.174
H3	-1.025	1.399	-1.284
H4	-1.025	1.399	1.284
H5	0.627	2.054	1.269
H6	0.627	2.054	-1.269
C7	0.039	1.132	-1.266
C8	0.039	1.132	1.266
H9	1.421	0.027	0.000
C10	0.361	0.299	0.000
C11	-0.433	-0.962	0.000
H12	-1.513	-0.818	0.000
O13	0.039	-2.107	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3474	3.7856	1.7789	1.7794	3.7679	3.4940	1.0950	2.5177	2.1917	2.7473	3.1329	3.4519
H2	4.3474		1.7789	3.7856	3.7679	1.7794	1.0950	3.4940	2.5177	2.1917	2.7473	3.1329	3.4519
H3	3.7856	1.7789		2.5684	3.1107	1.7775	1.0973	2.7763	3.0845	2.1861	2.7516	2.6077	3.8823
H4	1.7789	3.7856	2.5684		1.7775	3.1107	2.7763	1.0973	3.0845	2.1861	2.7516	2.6077	3.8823
H5	1.7794	3.7679	3.1107	1.7775		2.5373	2.7607	1.0939	2.5198	2.1818	3.4392	3.7998	4.3901
H6	3.7679	1.7794	1.7775	3.1107	2.5373		1.0939	2.7607	2.5198	2.1818	3.4392	3.7998	4.3901
C7	3.4940	1.0950	1.0973	2.7763	2.7607	1.0939		2.5322	2.1756	1.5491	2.4916	2.7952	3.4776
C8	1.0950	3.4940	2.7763	1.0973	1.0939	2.7607	2.5322		2.1756	1.5491	2.4916	2.7952	3.4776
H9	2.5177	2.5177	3.0845	3.0845	2.5198	2.5198	2.1756	2.1756		1.0945	2.1011	3.0534	2.5428
C10	2.1917	2.1917	2.1861	2.1861	2.1818	2.1818	1.5491	1.5491	1.0945		1.4900	2.1818	2.4279
C11	2.7473	2.7473	2.7516	2.7516	3.4392	3.4392	2.4916	2.4916	2.1011	1.4900		1.0898	1.2388
H12	3.1329	3.1329	2.6077	2.6077	3.7998	3.7998	2.7952	2.7952	3.0534	2.1818	1.0898		2.0176
O13	3.4519	3.4519	3.8823	3.8823	4.3901	4.3901	3.4776	3.4776	2.5428	2.4279	1.2388	2.0176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.478	H1	C8	H5	108.764
H1	C8	C10	110.802	H2	C7	H3	108.478
H2	C7	H6	108.764	H2	C7	C10	110.802
H3	C7	H6	108.428	H3	C7	C10	110.227
H4	C8	H5	108.428	H4	C8	C10	110.227
H5	C8	C10	110.083	H6	C7	C10	110.083
C7	C10	C8	109.632	C7	C10	H9	109.568
C7	C10	C11	110.125	C8	C10	H9	109.568
C8	C10	C11	110.125	H9	C10	C11	107.796
C10	C11	H12	114.611	C10	C11	O13	125.429
H12	C11	O13	119.961

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	H	0.229
2	H	0.229
3	H	0.214
4	H	0.214
5	H	0.227
6	H	0.227
7	C	-0.599
8	C	-0.599
9	H	0.249
10	C	-0.434
11	C	0.309
12	H	0.162
13	O	-0.428

	x	y	z	Total
	-0.400	2.722	0.000	2.751
CHELPG
AIM
ESP

	x	y	z
x	5.766	-0.143	0.000
y	-0.143	7.035	0.000
z	0.000	0.000	5.594

<r²>	134.985
(<r²>)^1/2	11.618

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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