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	hartrees
Energy at 0K	-153.896617
Energy at 298.15K	-153.900528
HF Energy	-153.896617
Nuclear repulsion energy	69.809119

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'	3134	3134	8.93	44.20	0.67	0.80
2	A'	3022	3022	2.39	192.74	0.01	0.02
3	A'	2870	2870	118.63	169.86	0.29	0.45
4	A'	1804	1804	195.83	12.61	0.51	0.67
5	A'	1460	1460	22.66	9.36	0.53	0.70
6	A'	1421	1421	9.78	3.41	0.35	0.52
7	A'	1380	1380	24.98	2.51	0.72	0.84
8	A'	1130	1130	25.06	2.51	0.18	0.31
9	A'	886	886	9.79	5.95	0.34	0.51
10	A'	510	510	13.21	1.38	0.29	0.45
11	A"	3072	3072	6.29	61.03	0.75	0.86
12	A"	1469	1469	9.95	3.83	0.75	0.86
13	A"	1135	1135	0.11	1.20	0.75	0.86
14	A"	775	775	1.24	3.20	0.75	0.86
15	A"	158	158	1.23	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.931	-0.717	0.000
O3	1.202	0.384	0.000
H4	-0.494	1.453	0.000
H5	-0.376	-1.652	0.000
H6	-1.582	-0.666	0.876
H7	-1.582	-0.666	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.5004	1.2048	1.1098	2.1455	2.1304	2.1304
C2	1.5004		2.4007	2.2140	1.0873	1.0932	1.0932
O3	1.2048	2.4007		2.0054	2.5770	3.1025	3.1025
H4	1.1098	2.2140	2.0054		3.1081	2.5383	2.5383
H5	2.1455	1.0873	2.5770	3.1081		1.7876	1.7876
H6	2.1304	1.0932	3.1025	2.5383	1.7876		1.7525
H7	2.1304	1.0932	3.1025	2.5383	1.7876	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.005	C1	C2	H6	109.451
C1	C2	H7	109.451	C2	C1	O3	124.750
C2	C1	H4	115.212	O3	C1	H4	120.038
H5	C2	H6	110.133	H5	C2	H7	110.133
H6	C2	H7	106.563

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYP/daug-cc-pVTZ

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	0.124
2	C	-0.510
3	O	-1.002
4	H	0.513
5	H	0.306
6	H	0.284
7	H	0.284

	x	y	z	Total
	-2.860	-0.333	0.000	2.880
CHELPG
AIM
ESP

	x	y	z
x	5.453	0.217	0.000
y	0.217	4.713	0.000
z	0.000	0.000	3.608

<r²>	46.939
(<r²>)^1/2	6.851

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)