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	hartrees
Energy at 0K	-153.871138
Energy at 298.15K	-153.875054
HF Energy	-153.871138
Nuclear repulsion energy	69.683010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3138	3032	15.30	54.72	0.70	0.83
2	A'	3025	2923	3.57	140.19	0.01	0.03
3	A'	2867	2770	155.52	162.44	0.34	0.51
4	A'	1827	1765	178.60	8.61	0.72	0.83
5	A'	1478	1428	24.21	17.39	0.65	0.79
6	A'	1436	1387	13.02	7.55	0.60	0.75
7	A'	1390	1343	26.46	4.68	0.71	0.83
8	A'	1133	1094	25.07	2.09	0.37	0.54
9	A'	886	856	8.82	5.49	0.42	0.60
10	A'	509	492	13.32	1.51	0.50	0.67
11	A"	3077	2974	12.94	72.61	0.75	0.86
12	A"	1485	1435	12.31	10.61	0.75	0.86
13	A"	1139	1101	0.73	1.23	0.75	0.86
14	A"	777	751	0.82	6.26	0.75	0.86
15	A"	159	154	0.43	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.930	-0.723	0.000
O3	1.202	0.392	0.000
H4	-0.504	1.455	0.000
H5	-0.363	-1.654	0.000
H6	-1.584	-0.685	0.878
H7	-1.584	-0.685	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5062	1.2038	1.1138	2.1472	2.1439	2.1439
C2	1.5062		2.4058	2.2197	1.0900	1.0957	1.0957
O3	1.2038	2.4058		2.0095	2.5765	3.1133	3.1133
H4	1.1138	2.2197	2.0095		3.1128	2.5535	2.5535
H5	2.1472	1.0900	2.5765	3.1128		1.7889	1.7889
H6	2.1439	1.0957	3.1133	2.5535	1.7889		1.7566
H7	2.1439	1.0957	3.1133	2.5535	1.7889	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.563	C1	C2	H6	109.958
C1	C2	H7	109.958	C2	C1	O3	124.812
C2	C1	H4	114.995	O3	C1	H4	120.193
H5	C2	H6	109.859	H5	C2	H7	109.859
H6	C2	H7	106.562

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYP/6-311G*

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	C	0.122
2	C	-0.679
3	O	-0.274
4	H	0.144
5	H	0.232
6	H	0.227
7	H	0.227

	x	y	z	Total
	-2.639	-0.284	0.000	2.654
CHELPG
AIM
ESP	-2.650	-0.288	0.000	2.666

	x	y	z
x	4.618	0.121	0.000
y	0.121	3.943	0.000
z	0.000	0.000	2.787

<r²>	46.995
(<r²>)^1/2	6.855

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)