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	hartrees
Energy at 0K	-153.705727
Energy at 298.15K
HF Energy	-153.542715
Nuclear repulsion energy	69.383318

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'	3171	3171	9.14	42.50	0.72	0.84
2	A'	3046	3046	2.84	195.42	0.01	0.01
3	A'	2925	2925	115.97	170.97	0.29	0.44
4	A'	1773	1773	169.10	11.54	0.47	0.64
5	A'	1446	1446	22.60	10.42	0.53	0.69
6	A'	1415	1415	8.87	4.04	0.28	0.44
7	A'	1365	1365	21.24	1.91	0.75	0.86
8	A'	1130	1130	22.07	3.35	0.17	0.29
9	A'	895	895	6.57	6.19	0.32	0.48
10	A'	505	505	13.24	1.49	0.28	0.44
11	A"	3117	3117	7.28	60.16	0.75	0.86
12	A"	1457	1457	9.71	4.00	0.75	0.86
13	A"	1126	1126	0.01	1.15	0.75	0.86
14	A"	770	770	1.20	3.20	0.75	0.86
15	A"	161	161	1.36	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.941	-0.712	0.000
O3	1.213	0.375	0.000
H4	-0.485	1.466	0.000
H5	-0.385	-1.655	0.000
H6	-1.594	-0.654	0.883
H7	-1.594	-0.654	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5050	1.2164	1.1148	2.1526	2.1374	2.1374
C2	1.5050		2.4129	2.2254	1.0950	1.1001	1.1001
O3	1.2164	2.4129		2.0188	2.5838	3.1177	3.1177
H4	1.1148	2.2254	2.0188		3.1231	2.5507	2.5507
H5	2.1526	1.0950	2.5838	3.1231		1.8012	1.8012
H6	2.1374	1.1001	3.1177	2.5507	1.8012		1.7669
H7	2.1374	1.1001	3.1177	2.5507	1.8012	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.784	C1	C2	H6	109.277
C1	C2	H7	109.277	C2	C1	O3	124.570
C2	C1	H4	115.498	O3	C1	H4	119.932
H5	C2	H6	110.282	H5	C2	H7	110.282
H6	C2	H7	106.850

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)