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	hartrees
Energy at 0K	-153.663400
Energy at 298.15K	-153.667314
HF Energy	-153.519341
Nuclear repulsion energy	69.468106

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'	3201	3038	8.90	49.88	0.72	0.83
2	A'	3078	2922	2.51	117.68	0.02	0.03
3	A'	2950	2800	131.76	123.99	0.34	0.51
4	A'	1820	1728	133.82	5.61	0.55	0.71
5	A'	1511	1434	17.47	22.50	0.70	0.82
6	A'	1458	1384	12.45	9.84	0.60	0.75
7	A'	1424	1352	16.41	5.21	0.74	0.85
8	A'	1153	1094	23.41	3.60	0.47	0.64
9	A'	908	862	7.14	6.15	0.38	0.56
10	A'	510	484	13.23	1.25	0.48	0.65
11	A"	3143	2983	8.56	68.27	0.75	0.86
12	A"	1521	1443	9.52	15.13	0.75	0.86
13	A"	1158	1099	1.12	0.77	0.75	0.86
14	A"	790	750	0.64	7.89	0.75	0.86
15	A"	152	145	0.41	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.941	-0.712	0.000
O3	1.212	0.376	0.000
H4	-0.492	1.459	0.000
H5	-0.377	-1.645	0.000
H6	-1.591	-0.666	0.880
H7	-1.591	-0.666	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5057	1.2153	1.1102	2.1425	2.1412	2.1412
C2	1.5057		2.4120	2.2166	1.0903	1.0955	1.0955
O3	1.2153	2.4120		2.0194	2.5712	3.1178	3.1178
H4	1.1102	2.2166	2.0194		3.1063	2.5496	2.5496
H5	2.1425	1.0903	2.5712	3.1063		1.7906	1.7906
H6	2.1412	1.0955	3.1178	2.5496	1.7906		1.7603
H7	2.1412	1.0955	3.1178	2.5496	1.7906	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.216	C1	C2	H6	109.802
C1	C2	H7	109.802	C2	C1	O3	124.519
C2	C1	H4	115.015	O3	C1	H4	120.467
H5	C2	H6	110.019	H5	C2	H7	110.019
H6	C2	H7	106.925

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/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
1	C	0.255
2	C	-0.540
3	O	-0.374
4	H	0.112
5	H	0.189
6	H	0.179
7	H	0.179

	x	y	z
x	4.339	0.084	-0.001
y	0.084	3.562	-0.000
z	-0.001	-0.000	2.543

<r²>	46.959
(<r²>)^1/2	6.853

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)