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	hartrees
Energy at 0K	-153.802039
Energy at 298.15K	-153.805904
HF Energy	-153.802039
Nuclear repulsion energy	69.494942

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'	3093	3093	11.90	47.00	0.67	0.80
2	A'	2972	2972	3.13	203.97	0.01	0.02
3	A'	2784	2784	149.76	193.93	0.30	0.46
4	A'	1753	1753	188.29	13.36	0.51	0.68
5	A'	1430	1430	22.00	10.17	0.51	0.68
6	A'	1390	1390	8.42	3.45	0.41	0.58
7	A'	1343	1343	26.57	3.23	0.71	0.83
8	A'	1103	1103	25.37	2.64	0.19	0.32
9	A'	862	862	11.82	6.51	0.41	0.58
10	A'	500	500	11.34	1.42	0.29	0.45
11	A"	3028	3028	7.64	64.63	0.75	0.86
12	A"	1438	1438	9.47	3.95	0.75	0.86
13	A"	1103	1103	0.07	1.49	0.75	0.86
14	A"	751	751	1.19	3.94	0.75	0.86
15	A"	152	152	0.81	1.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.459	0.000
C2	-0.934	-0.721	0.000
O3	1.209	0.388	0.000
H4	-0.506	1.456	0.000
H5	-0.382	-1.662	0.000
H6	-1.589	-0.665	0.879
H7	-1.589	-0.665	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5051	1.2108	1.1178	2.1558	2.1362	2.1362
C2	1.5051		2.4127	2.2189	1.0914	1.0977	1.0977
O3	1.2108	2.4127		2.0199	2.5950	3.1164	3.1164
H4	1.1178	2.2189	2.0199		3.1210	2.5392	2.5392
H5	2.1558	1.0914	2.5950	3.1210		1.7958	1.7958
H6	2.1362	1.0977	3.1164	2.5392	1.7958		1.7574
H7	2.1362	1.0977	3.1164	2.5392	1.7958	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.253	C1	C2	H6	109.318
C1	C2	H7	109.318	C2	C1	O3	124.981
C2	C1	H4	114.750	O3	C1	H4	120.269
H5	C2	H6	110.234	H5	C2	H7	110.234
H6	C2	H7	106.357

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B97D3/daug-cc-pVTZ

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	0.312
2	C	-0.246
3	O	-1.078
4	H	0.424
5	H	0.215
6	H	0.187
7	H	0.187

	x	y	z	Total
	-2.755	-0.376	0.000	2.781
CHELPG
AIM
ESP

	x	y	z
x	5.694	0.243	0.000
y	0.243	4.961	0.000
z	0.000	0.000	3.704

<r²>	47.207
(<r²>)^1/2	6.871

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)