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	hartrees
Energy at 0K	-153.569695
Energy at 298.15K
HF Energy	-153.462042
Nuclear repulsion energy	68.827196

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	11.42	48.46	0.73	0.84
2	A'	3061	3061	3.44	132.45	0.01	0.02
3	A'	2993	2993	115.14	125.27	0.37	0.54
4	A'	1701	1701	90.87	2.56	0.57	0.72
5	A'	1525	1525	25.10	24.88	0.71	0.83
6	A'	1456	1456	24.44	9.26	0.70	0.82
7	A'	1451	1451	9.89	10.62	0.63	0.77
8	A'	1167	1167	26.11	4.24	0.50	0.66
9	A'	925	925	7.25	6.48	0.35	0.52
10	A'	512	512	13.48	1.92	0.53	0.69
11	A"	3128	3128	10.00	71.01	0.75	0.86
12	A"	1536	1536	13.93	18.41	0.75	0.86
13	A"	1167	1167	0.66	0.31	0.75	0.86
14	A"	814	814	2.02	8.30	0.75	0.86
15	A"	150	150	0.46	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	-0.967	-0.687	0.000
O3	1.239	0.344	0.000
H4	-0.456	1.472	0.000
H5	-0.422	-1.633	0.000
H6	-1.616	-0.636	0.883
H7	-1.616	-0.636	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5056	1.2446	1.1037	2.1421	2.1463	2.1463
C2	1.5056		2.4346	2.2191	1.0916	1.0969	1.0969
O3	1.2446	2.4346		2.0354	2.5822	3.1446	3.1446
H4	1.1037	2.2191	2.0354		3.1055	2.5629	2.5629
H5	2.1421	1.0916	2.5822	3.1055		1.7888	1.7888
H6	2.1463	1.0969	3.1446	2.5629	1.7888		1.7651
H7	2.1463	1.0969	3.1446	2.5629	1.7888	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.111	C1	C2	H6	110.126
C1	C2	H7	110.126	C2	C1	O3	124.292
C2	C1	H4	115.664	O3	C1	H4	120.044
H5	C2	H6	109.646	H5	C2	H7	109.646
H6	C2	H7	107.136

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)