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	hartrees
Energy at 0K	-153.755228
Energy at 298.15K	-153.759144
HF Energy	-153.755228
Nuclear repulsion energy	68.897391

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'	3212	3212	18.70	44.68	0.73	0.84
2	A'	3069	3069	5.95	174.17	0.01	0.01
3	A'	3010	3010	117.47	104.23	0.38	0.55
4	A'	1755	1755	147.21	6.62	0.32	0.49
5	A'	1503	1503	34.02	18.42	0.68	0.81
6	A'	1447	1447	17.16	9.09	0.59	0.74
7	A'	1434	1434	31.05	5.05	0.73	0.85
8	A'	1161	1161	27.80	6.51	0.48	0.65
9	A'	925	925	5.48	6.60	0.32	0.48
10	A'	506	506	14.21	1.96	0.50	0.67
11	A"	3156	3156	17.32	60.58	0.75	0.86
12	A"	1514	1514	22.57	11.78	0.75	0.86
13	A"	1154	1154	0.33	0.06	0.75	0.86
14	A"	807	807	5.66	5.88	0.75	0.86
15	A"	148	148	1.13	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	-0.960	-0.699	0.000
O3	1.233	0.358	0.000
H4	-0.471	1.467	0.000
H5	-0.422	-1.648	0.000
H6	-1.608	-0.642	0.882
H7	-1.608	-0.642	-0.882

	C1	C2	O3	H4	H5	H6	H7
C1		1.5092	1.2379	1.1063	2.1556	2.1425	2.1425
C2	1.5092		2.4345	2.2205	1.0911	1.0964	1.0964
O3	1.2379	2.4345		2.0328	2.6009	3.1385	3.1385
H4	1.1063	2.2205	2.0328		3.1156	2.5531	2.5531
H5	2.1556	1.0911	2.6009	3.1156		1.7885	1.7885
H6	2.1425	1.0964	3.1385	2.5531	1.7885		1.7650
H7	2.1425	1.0964	3.1385	2.5531	1.7885	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.967	C1	C2	H6	109.605
C1	C2	H7	109.605	C2	C1	O3	124.508
C2	C1	H4	115.339	O3	C1	H4	120.153
H5	C2	H6	109.693	H5	C2	H7	109.693
H6	C2	H7	107.201

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: wB97X-D/LANL2DZ

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	0.043
2	C	-0.654
3	O	-0.243
4	H	0.164
5	H	0.242
6	H	0.224
7	H	0.224

	x	y	z	Total
	-3.312	-0.188	0.000	3.317
CHELPG
AIM
ESP

	x	y	z
x	4.407	0.092	0.000
y	0.092	3.219	0.000
z	0.000	0.000	2.483

<r²>	47.535
(<r²>)^1/2	6.895

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)