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	hartrees
Energy at 0K	-152.770483
Energy at 298.15K	-152.774430
HF Energy	-152.663663
Nuclear repulsion energy	68.815316

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	3033	8.79	45.96	0.71	0.83
2	A'	3074	2926	1.38	103.82	0.02	0.03
3	A'	2939	2798	129.61	115.28	0.35	0.51
4	A'	1714	1632	70.13	1.47	0.50	0.67
5	A'	1542	1468	24.01	25.20	0.72	0.84
6	A'	1467	1396	3.01	13.24	0.67	0.81
7	A'	1450	1380	33.26	6.40	0.75	0.86
8	A'	1144	1089	27.14	3.88	0.53	0.69
9	A'	882	840	12.82	6.46	0.31	0.47
10	A'	493	470	10.50	1.47	0.52	0.68
11	A"	3130	2979	6.45	63.84	0.75	0.86
12	A"	1562	1487	13.13	19.11	0.75	0.86
13	A"	1175	1119	1.16	0.72	0.75	0.86
14	A"	826	786	2.66	7.70	0.75	0.86
15	A"	168	160	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		1.5166	1.2365	1.1046	2.1461	2.1500	2.1500
C2	1.5166		2.4469	2.2014	1.0900	1.0954	1.0954
O3	1.2365	2.4469		2.0441	2.5967	3.1480	3.1480
H4	1.1046	2.2014	2.0441		3.0911	2.5327	2.5327
H5	2.1461	1.0900	2.5967	3.0911		1.7902	1.7902
H6	2.1500	1.0954	3.1480	2.5327	1.7902		1.7675
H7	2.1500	1.0954	3.1480	2.5327	1.7902	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.754	C1	C2	H6	109.743
C1	C2	H7	109.743	C2	C1	O3	125.137
C2	C1	H4	113.313	O3	C1	H4	121.550
H5	C2	H6	110.001	H5	C2	H7	110.001
H6	C2	H7	107.569

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)