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	hartrees
Energy at 0K	-230.880873
Energy at 298.15K	-230.889632
Nuclear repulsion energy	175.717416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2955	48.92
2	A'	3265	2948	69.54
3	A'	3229	2916	1.08
4	A'	3190	2881	35.71
5	A'	3172	2864	55.09
6	A'	1911	1726	184.22
7	A'	1666	1504	19.90
8	A'	1660	1499	6.30
9	A'	1588	1434	2.53
10	A'	1548	1398	9.85
11	A'	1472	1329	3.81
12	A'	1317	1189	2.36
13	A'	1309	1182	5.09
14	A'	1008	910	16.74
15	A'	914	826	19.23
16	A'	586	529	10.78
17	A'	386	348	12.23
18	A'	364	329	0.62
19	A'	249	225	0.93
20	A"	3270	2952	15.88
21	A"	3254	2938	10.35
22	A"	3185	2876	30.87
23	A"	1649	1489	3.26
24	A"	1646	1486	1.30
25	A"	1568	1415	6.18
26	A"	1485	1341	0.51
27	A"	1250	1129	1.76
28	A"	1067	963	0.64
29	A"	1066	963	0.20
30	A"	1034	933	1.52
31	A"	362	327	1.41
32	A"	225	203	0.03
33	A"	62	56	11.64

Atom	x (Å)	y (Å)	z (Å)
H1	-0.232	0.588	2.165
H2	-0.232	0.588	-2.165
H3	-1.705	0.144	-1.317
H4	-1.705	0.144	1.317
H5	-1.136	1.800	1.279
H6	-1.136	1.800	-1.279
C7	-0.817	0.765	-1.270
C8	-0.817	0.765	1.270
H9	0.898	1.079	0.000
C10	0.000	0.472	0.000
C11	0.439	-0.966	0.000
H12	-0.361	-1.704	0.000
O13	1.597	-1.332	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3305	3.8073	1.7572	1.7530	3.7611	3.4892	1.0837	2.4909	2.1807	2.7485	3.1560	3.4236
H2	4.3305		1.7572	3.8073	3.7611	1.7530	1.0837	3.4892	2.4909	2.1807	2.7485	3.1560	3.4236
H3	3.8073	1.7572		2.6343	3.1315	1.7522	1.0856	2.8054	3.0634	2.1796	2.7506	2.6377	3.8493
H4	1.7572	3.8073	2.6343		1.7522	3.1315	2.8054	1.0856	3.0634	2.1796	2.7506	2.6377	3.8493
H5	1.7530	3.7611	3.1315	1.7522		2.5570	2.7693	1.0833	2.5083	2.1659	3.4306	3.8103	4.3493
H6	3.7611	1.7530	1.7522	3.1315	2.5570		1.0833	2.7693	2.5083	2.1659	3.4306	3.8103	4.3493
C7	3.4892	1.0837	1.0856	2.8054	2.7693	1.0833		2.5402	2.1563	1.5383	2.4875	2.8142	3.4405
C8	1.0837	3.4892	2.8054	1.0856	1.0833	2.7693	2.5402		2.1563	1.5383	2.4875	2.8142	3.4405
H9	2.4909	2.4909	3.0634	3.0634	2.5083	2.5083	2.1563	2.1563		1.0836	2.0952	3.0542	2.5102
C10	2.1807	2.1807	2.1796	2.1796	2.1659	2.1659	1.5383	1.5383	1.0836		1.5031	2.2056	2.4090
C11	2.7485	2.7485	2.7506	2.7506	3.4306	3.4306	2.4875	2.4875	2.0952	1.5031		1.0888	1.2139
H12	3.1560	3.1560	2.6377	2.6377	3.8103	3.8103	2.8142	2.8142	3.0542	2.2056	1.0888		1.9926
O13	3.4236	3.4236	3.8493	3.8493	4.3493	4.3493	3.4405	3.4405	2.5102	2.4090	1.2139	1.9926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.200	H1	C8	H5	107.987
H1	C8	C10	111.372	H2	C7	H3	108.200
H2	C7	H6	107.987	H2	C7	C10	111.372
H3	C7	H6	107.775	H3	C7	C10	111.165
H4	C8	H5	107.775	H4	C8	C10	111.165
H5	C8	C10	110.209	H6	C7	C10	110.209
C7	C10	C8	111.312	C7	C10	H9	109.437
C7	C10	C11	109.742	C8	C10	H9	109.437
C8	C10	C11	109.742	H9	C10	C11	107.074
C10	C11	H12	115.704	C10	C11	O13	124.560
H12	C11	O13	119.736

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	0.174	0.062
2	H	0.174	0.062
3	H	0.156	0.052
4	H	0.156	0.052
5	H	0.172	0.081
6	H	0.172	0.081
7	C	-0.454	-0.276
8	C	-0.454	-0.276
9	H	0.206	-0.019
10	C	-0.298	0.236
11	C	0.356	0.584
12	H	0.149	-0.035
13	O	-0.507	-0.605

	x	y	z	Total
	-3.127	1.654	0.000	3.537
CHELPG	-3.134	1.671	0.000	3.552
AIM
ESP

	x	y	z
x	6.896	-0.609	0.000
y	-0.609	6.083	0.000
z	0.000	0.000	5.618

<r²>	135.328
(<r²>)^1/2	11.633

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-)