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	hartrees
Energy at 0K	-153.896312
Energy at 298.15K	-153.900206
HF Energy	-153.896312
Nuclear repulsion energy	69.678913

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'	3137	3137	10.39	44.86	0.68	0.81
2	A'	3018	3018	3.01	195.59	0.01	0.01
3	A'	2868	2868	124.44	173.52	0.30	0.46
4	A'	1788	1788	185.26	12.46	0.48	0.65
5	A'	1469	1469	22.59	9.72	0.53	0.70
6	A'	1420	1420	10.33	3.54	0.36	0.53
7	A'	1380	1380	20.66	2.73	0.71	0.83
8	A'	1130	1130	24.82	2.73	0.19	0.31
9	A'	882	882	9.58	6.23	0.34	0.51
10	A'	497	497	12.68	1.33	0.30	0.47
11	A"	3073	3073	7.64	62.26	0.75	0.86
12	A"	1479	1479	9.19	3.95	0.75	0.86
13	A"	1131	1131	0.01	1.17	0.75	0.86
14	A"	764	764	1.29	3.36	0.75	0.86
15	A"	157	157	1.08	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.934	-0.715	0.000
O3	1.206	0.381	0.000
H4	-0.491	1.458	0.000
H5	-0.380	-1.653	0.000
H6	-1.586	-0.662	0.878
H7	-1.586	-0.662	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5020	1.2086	1.1110	2.1475	2.1322	2.1322
C2	1.5020		2.4044	2.2177	1.0886	1.0948	1.0948
O3	1.2086	2.4044		2.0098	2.5790	3.1068	3.1068
H4	1.1110	2.2177	2.0098		3.1122	2.5417	2.5417
H5	2.1475	1.0886	2.5790	3.1122		1.7907	1.7907
H6	2.1322	1.0948	3.1068	2.5417	1.7907		1.7554
H7	2.1322	1.0948	3.1068	2.5417	1.7907	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.979	C1	C2	H6	109.382
C1	C2	H7	109.382	C2	C1	O3	124.645
C2	C1	H4	115.325	O3	C1	H4	120.029
H5	C2	H6	110.202	H5	C2	H7	110.202
H6	C2	H7	106.590

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/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	0.432
2	C	-0.032
3	O	-1.151
4	H	0.350
5	H	0.157
6	H	0.122
7	H	0.122

	x	y	z	Total
	-2.803	-0.327	0.000	2.822
CHELPG
AIM
ESP

	x	y	z
x	5.481	0.235	0.000
y	0.235	4.741	0.000
z	0.000	0.000	3.598

<r²>	46.936
(<r²>)^1/2	6.851

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)