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	hartrees
Energy at 0K	-153.693178
Energy at 298.15K	-153.697069
HF Energy	-153.693178
Nuclear repulsion energy	68.663669

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'	3122	3122	16.34	53.54	0.71	0.83
2	A'	2982	2982	4.08	142.82	0.01	0.02
3	A'	2858	2858	155.70	143.98	0.36	0.53
4	A'	1690	1690	115.51	3.99	0.54	0.70
5	A'	1477	1477	24.26	25.51	0.69	0.81
6	A'	1418	1418	5.71	12.98	0.67	0.80
7	A'	1399	1399	32.45	10.55	0.70	0.82
8	A'	1128	1128	27.98	3.80	0.49	0.66
9	A'	892	892	10.84	5.79	0.37	0.54
10	A'	502	502	11.42	1.93	0.56	0.72
11	A"	3049	3049	12.43	78.13	0.75	0.86
12	A"	1489	1489	13.75	18.08	0.75	0.86
13	A"	1125	1125	1.03	0.57	0.75	0.86
14	A"	785	785	2.66	8.55	0.75	0.86
15	A"	149	149	0.11	1.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.465	0.000
C2	-0.962	-0.698	0.000
O3	1.239	0.358	0.000
H4	-0.478	1.471	0.000
H5	-0.420	-1.650	0.000
H6	-1.619	-0.643	0.884
H7	-1.619	-0.643	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5094	1.2433	1.1144	2.1560	2.1514	2.1514
C2	1.5094		2.4412	2.2228	1.0958	1.1026	1.1026
O3	1.2433	2.4412		2.0466	2.6040	3.1540	3.1540
H4	1.1144	2.2228	2.0466		3.1219	2.5596	2.5596
H5	2.1560	1.0958	2.6040	3.1219		1.7984	1.7984
H6	2.1514	1.1026	3.1540	2.5596	1.7984		1.7684
H7	2.1514	1.1026	3.1540	2.5596	1.7984	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.697	C1	C2	H6	109.929
C1	C2	H7	109.929	C2	C1	O3	124.670
C2	C1	H4	114.972	O3	C1	H4	120.358
H5	C2	H6	109.785	H5	C2	H7	109.785
H6	C2	H7	106.631

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B97D3/6-31G

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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Number	Element	Mulliken
1	C	0.219
2	C	-0.492
3	O	-0.368
4	H	0.112
5	H	0.181
6	H	0.174
7	H	0.174

	x	y	z	Total
	-2.882	-0.285	0.000	2.896
CHELPG
AIM
ESP

	x	y	z
x	4.611	0.110	0.000
y	0.110	3.599	0.000
z	0.000	0.000	2.488

<r²>	47.757
(<r²>)^1/2	6.911

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)