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	hartrees
Energy at 0K	-151.586460
Energy at 298.15K
HF Energy	-151.523921
Nuclear repulsion energy	67.644728

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'	3537	3537	0.31	24.91	0.75	0.86
2	A'	3344	3344	0.31	42.16	0.01	0.03
3	A'	3233	3233	41.34	47.26	0.35	0.52
4	A'	1829	1829	26.01	1.28	0.02	0.05
5	A'	1686	1686	7.32	17.69	0.73	0.85
6	A'	1562	1562	4.72	5.62	0.74	0.85
7	A'	1492	1492	10.47	10.52	0.74	0.85
8	A'	1187	1187	23.65	5.23	0.57	0.72
9	A'	959	959	5.41	5.47	0.32	0.48
10	A'	497	497	5.30	1.30	0.57	0.73
11	A"	3510	3510	0.07	31.72	0.75	0.86
12	A"	1687	1687	4.38	14.30	0.75	0.86
13	A"	1161	1161	0.98	0.19	0.75	0.86
14	A"	805	805	2.69	3.03	0.75	0.86
15	A"	151	151	0.31	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.480	0.000
C2	-0.972	-0.737	0.000
O3	1.251	0.393	0.000
H4	-0.529	1.473	0.000
H5	-0.410	-1.681	0.000
H6	-1.618	-0.698	0.891
H7	-1.618	-0.698	-0.891

	C1	C2	O3	H4	H5	H6	H7
C1		1.5575	1.2539	1.1246	2.2001	2.1909	2.1909
C2	1.5575		2.4935	2.2533	1.0990	1.1012	1.1012
O3	1.2539	2.4935		2.0816	2.6575	3.1961	3.1961
H4	1.1246	2.2533	2.0816		3.1561	2.5868	2.5868
H5	2.2001	1.0990	2.6575	3.1561		1.7943	1.7943
H6	2.1909	1.1012	3.1961	2.5868	1.7943		1.7819
H7	2.1909	1.1012	3.1961	2.5868	1.7943	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.637	C1	C2	H6	109.797
C1	C2	H7	109.797	C2	C1	O3	124.635
C2	C1	H4	113.328	O3	C1	H4	122.038
H5	C2	H6	109.277	H5	C2	H7	109.277
H6	C2	H7	108.008

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)