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	hartrees
Energy at 0K	-43.310820
Energy at 298.15K	-43.319124
Nuclear repulsion energy	97.930383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3026	36.63
2	A'	3155	3020	78.53
3	A'	3126	2992	3.05
4	A'	3069	2938	21.10
5	A'	2909	2785	124.68
6	A'	1841	1762	228.15
7	A'	1504	1440	19.92
8	A'	1495	1431	11.37
9	A'	1413	1353	3.26
10	A'	1404	1344	4.41
11	A'	1298	1243	0.61
12	A'	1173	1123	3.96
13	A'	1162	1113	4.22
14	A'	936	896	20.39
15	A'	846	810	24.33
16	A'	533	510	6.58
17	A'	332	318	6.77
18	A'	315	302	0.30
19	A'	224	214	1.01
20	A"	3159	3024	19.90
21	A"	3150	3015	3.31
22	A"	3068	2937	29.12
23	A"	1483	1420	1.43
24	A"	1481	1417	2.40
25	A"	1396	1336	4.98
26	A"	1327	1271	0.12
27	A"	1141	1092	1.24
28	A"	993	951	1.13
29	A"	942	902	0.20
30	A"	917	878	3.50
31	A"	310	297	1.20
32	A"	207	198	0.03
33	A"	66	64	6.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	0.571	2.186
H2	0.299	0.571	-2.186
H3	-1.045	1.352	-1.309
H4	-1.045	1.352	1.309
H5	0.578	2.080	1.279
H6	0.578	2.080	-1.279
C7	0.034	1.123	-1.271
C8	0.034	1.123	1.271
H9	1.449	0.042	0.000
C10	0.385	0.319	0.000
C11	-0.427	-0.970	0.000
H12	-1.539	-0.812	0.000
O13	0.034	-2.100	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3726	3.8247	1.7845	1.7832	3.7903	3.5107	1.1013	2.5264	2.2025	2.7712	3.1732	3.4621
H2	4.3726		1.7845	3.8247	3.7903	1.7832	1.1013	3.5107	2.5264	2.2025	2.7712	3.1732	3.4621
H3	3.8247	1.7845		2.6172	3.1402	1.7791	1.1032	2.8051	3.1058	2.1959	2.7353	2.5762	3.8460
H4	1.7845	3.8247	2.6172		1.7791	3.1402	2.8051	1.1032	3.1058	2.1959	2.7353	2.5762	3.8460
H5	1.7832	3.7903	3.1402	1.7791		2.5583	2.7776	1.1016	2.5592	2.1855	3.4567	3.8057	4.4059
H6	3.7903	1.7832	1.7791	3.1402	2.5583		1.1016	2.7776	2.5592	2.1855	3.4567	3.8057	4.4059
C7	3.5107	1.1013	1.1032	2.8051	2.7776	1.1016		2.5413	2.1874	1.5439	2.4908	2.7983	3.4644
C8	1.1013	3.5107	2.8051	1.1032	1.1016	2.7776	2.5413		2.1874	1.5439	2.4908	2.7983	3.4644
H9	2.5264	2.5264	3.1058	3.1058	2.5592	2.5592	2.1874	2.1874		1.0997	2.1313	3.1077	2.5677
C10	2.2025	2.2025	2.1959	2.1959	2.1855	2.1855	1.5439	1.5439	1.0997		1.5229	2.2315	2.4447
C11	2.7712	2.7712	2.7353	2.7353	3.4567	3.4567	2.4908	2.4908	2.1313	1.5229		1.1234	1.2210
H12	3.1732	3.1732	2.5762	2.5762	3.8057	3.8057	2.7983	2.7983	3.1077	2.2315	1.1234		2.0334
O13	3.4621	3.4621	3.8460	3.8460	4.4059	4.4059	3.4644	3.4644	2.5677	2.4447	1.2210	2.0334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.086	H1	C8	H5	108.082
H1	C8	C10	111.644	H2	C7	H3	108.086
H2	C7	H6	108.082	H2	C7	C10	111.644
H3	C7	H6	107.590	H3	C7	C10	111.011
H4	C8	H5	107.590	H4	C8	C10	111.011
H5	C8	C10	110.283	H6	C7	C10	110.283
C7	C10	C8	110.780	C7	C10	H9	110.550
C7	C10	C11	108.620	C8	C10	H9	110.550
C8	C10	C11	108.620	H9	C10	C11	107.624
C10	C11	H12	114.128	C10	C11	O13	125.627
H12	C11	O13	120.245

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

using model chemistry: B1B95/CEP-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
1	H	0.178
2	H	0.178
3	H	0.141
4	H	0.141
5	H	0.175
6	H	0.175
7	C	-0.554
8	C	-0.554
9	H	0.171
10	C	0.236
11	C	-0.345
12	H	0.129
13	O	-0.070

	x	y	z	Total
	-0.523	3.031	0.000	3.075
CHELPG
AIM
ESP

	x	y	z
x	5.889	-0.132	0.000
y	-0.132	7.580	0.000
z	0.000	0.000	6.167

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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