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	hartrees
Energy at 0K	-153.896104
Energy at 298.15K	-153.900009
HF Energy	-153.896104
Nuclear repulsion energy	69.680529

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	3028	10.44	44.88	0.68	0.81
2	A'	3018	2913	3.01	195.71	0.01	0.01
3	A'	2869	2769	124.24	173.10	0.30	0.46
4	A'	1788	1726	185.65	12.43	0.50	0.66
5	A'	1469	1417	22.65	9.72	0.54	0.70
6	A'	1421	1371	10.23	3.61	0.36	0.52
7	A'	1380	1332	20.82	2.71	0.71	0.83
8	A'	1130	1090	24.82	2.72	0.18	0.31
9	A'	882	852	9.55	6.21	0.34	0.50
10	A'	497	480	12.72	1.31	0.31	0.48
11	A"	3073	2966	7.69	62.38	0.75	0.86
12	A"	1479	1427	9.17	4.01	0.75	0.86
13	A"	1131	1092	0.01	1.17	0.75	0.86
14	A"	764	738	1.30	3.25	0.75	0.86
15	A"	157	152	1.10	1.13	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	1.457	0.000
H5	-0.380	-1.653	0.000
H6	-1.586	-0.661	0.878
H7	-1.586	-0.661	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5019	1.2086	1.1109	2.1475	2.1321	2.1321
C2	1.5019		2.4042	2.2175	1.0886	1.0948	1.0948
O3	1.2086	2.4042		2.0098	2.5788	3.1068	3.1068
H4	1.1109	2.2175	2.0098		3.1120	2.5415	2.5415
H5	2.1475	1.0886	2.5788	3.1120		1.7907	1.7907
H6	2.1321	1.0948	3.1068	2.5415	1.7907		1.7554
H7	2.1321	1.0948	3.1068	2.5415	1.7907	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.980	C1	C2	H6	109.384
C1	C2	H7	109.384	C2	C1	O3	124.640
C2	C1	H4	115.320	O3	C1	H4	120.041
H5	C2	H6	110.202	H5	C2	H7	110.202
H6	C2	H7	106.583

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/aug-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	0.142
2	C	-0.217
3	O	-0.573
4	H	0.264
5	H	0.132
6	H	0.126
7	H	0.126

	x	y	z	Total
	-2.806	-0.327	0.000	2.825
CHELPG
AIM
ESP

	x	y	z
x	5.478	0.235	0.000
y	0.235	4.725	0.000
z	0.000	0.000	3.579

<r²>	46.934
(<r²>)^1/2	6.851

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)