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	hartrees
Energy at 0K	-152.768985
Energy at 298.15K	-152.772932
HF Energy	-152.663660
Nuclear repulsion energy	68.812733

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'	3186	3186	8.81	45.97	0.71	0.83
2	A'	3073	3073	1.39	103.84	0.02	0.03
3	A'	2938	2938	129.67	115.29	0.35	0.51
4	A'	1714	1714	70.15	1.47	0.50	0.67
5	A'	1542	1542	24.01	25.20	0.72	0.84
6	A'	1467	1467	3.02	13.25	0.67	0.81
7	A'	1449	1449	33.22	6.39	0.75	0.86
8	A'	1144	1144	27.14	3.88	0.53	0.69
9	A'	882	882	12.82	6.46	0.31	0.47
10	A'	493	493	10.50	1.48	0.52	0.68
11	A"	3129	3129	6.47	63.86	0.75	0.86
12	A"	1562	1562	13.12	19.11	0.75	0.86
13	A"	1175	1175	1.16	0.72	0.75	0.86
14	A"	826	826	2.66	7.70	0.75	0.86
15	A"	168	168	0.09	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.959	-0.711	0.000
O3	1.233	0.376	0.000
H4	-0.510	1.444	0.000
H5	-0.397	-1.645	0.000
H6	-1.604	-0.662	0.884
H7	-1.604	-0.662	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5167	1.2365	1.1046	2.1462	2.1500	2.1500
C2	1.5167		2.4470	2.2014	1.0901	1.0954	1.0954
O3	1.2365	2.4470		2.0441	2.5968	3.1481	3.1481
H4	1.1046	2.2014	2.0441		3.0912	2.5327	2.5327
H5	2.1462	1.0901	2.5968	3.0912		1.7903	1.7903
H6	2.1500	1.0954	3.1481	2.5327	1.7903		1.7676
H7	2.1500	1.0954	3.1481	2.5327	1.7903	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.755	C1	C2	H6	109.741
C1	C2	H7	109.741	C2	C1	O3	125.138
C2	C1	H4	113.309	O3	C1	H4	121.552
H5	C2	H6	110.002	H5	C2	H7	110.002
H6	C2	H7	107.570

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/3-21G

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	0.253
2	C	-0.662
3	O	-0.404
4	H	0.153
5	H	0.225
6	H	0.218
7	H	0.218

	x	y	z	Total
	-2.491	-0.236	0.000	2.502
CHELPG
AIM
ESP

	x	y	z
x	4.038	0.069	-0.001
y	0.069	3.247	-0.000
z	-0.001	-0.000	2.243

<r²>	47.770
(<r²>)^1/2	6.912

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)