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	hartrees
Energy at 0K	-153.832582
Energy at 298.15K	-153.836486
HF Energy	-153.832582
Nuclear repulsion energy	69.894995

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'	3151	3151	7.54	43.21	0.69	0.82
2	A'	3031	3031	1.76	191.17	0.01	0.01
3	A'	2876	2876	118.40	166.06	0.29	0.45
4	A'	1821	1821	194.47	12.77	0.48	0.65
5	A'	1451	1451	22.99	9.62	0.52	0.69
6	A'	1417	1417	10.37	2.93	0.35	0.52
7	A'	1368	1368	27.73	2.45	0.72	0.83
8	A'	1128	1128	25.03	2.59	0.19	0.32
9	A'	890	890	8.72	5.43	0.34	0.50
10	A'	507	507	13.09	1.31	0.29	0.45
11	A"	3091	3091	4.68	59.41	0.75	0.86
12	A"	1460	1460	10.58	3.72	0.75	0.86
13	A"	1131	1131	0.16	1.20	0.75	0.86
14	A"	768	768	1.66	3.06	0.75	0.86
15	A"	157	157	1.05	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.458	0.000
C2	-0.929	-0.715	0.000
O3	1.201	0.383	0.000
H4	-0.495	1.454	0.000
H5	-0.375	-1.651	0.000
H6	-1.581	-0.663	0.876
H7	-1.581	-0.663	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4966	1.2031	1.1114	2.1428	2.1275	2.1275
C2	1.4966		2.3960	2.2117	1.0880	1.0938	1.0938
O3	1.2031	2.3960		2.0053	2.5729	3.0986	3.0986
H4	1.1114	2.2117	2.0053		3.1073	2.5355	2.5355
H5	2.1428	1.0880	2.5729	3.1073		1.7891	1.7891
H6	2.1275	1.0938	3.0986	2.5355	1.7891		1.7529
H7	2.1275	1.0938	3.0986	2.5355	1.7891	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.011	C1	C2	H6	109.442
C1	C2	H7	109.442	C2	C1	O3	124.761
C2	C1	H4	115.203	O3	C1	H4	120.036
H5	C2	H6	110.168	H5	C2	H7	110.168
H6	C2	H7	106.501

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/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	0.222
2	C	-0.598
3	O	-1.057
4	H	0.496
5	H	0.320
6	H	0.308
7	H	0.308

	x	y	z	Total
	-2.841	-0.343	0.000	2.862
CHELPG
AIM
ESP

	x	y	z
x	5.381	0.221	0.000
y	0.221	4.656	0.000
z	0.000	0.000	3.562

<r²>	46.677
(<r²>)^1/2	6.832

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)