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	hartrees
Energy at 0K	-153.858859
Energy at 298.15K	-153.862762
HF Energy	-153.858859
Nuclear repulsion energy	69.387937

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'	3146	3146	13.38	46.05	0.69	0.82
2	A'	3018	3018	4.03	201.69	0.01	0.01
3	A'	2876	2876	131.96	177.88	0.30	0.47
4	A'	1784	1784	186.65	12.26	0.49	0.66
5	A'	1447	1447	21.68	10.73	0.53	0.70
6	A'	1411	1411	9.59	3.32	0.36	0.53
7	A'	1360	1360	19.79	2.74	0.73	0.84
8	A'	1124	1124	23.33	3.28	0.19	0.32
9	A'	887	887	7.63	6.18	0.34	0.51
10	A'	494	494	12.84	1.29	0.30	0.46
11	A"	3082	3082	10.47	64.62	0.75	0.86
12	A"	1458	1458	8.70	4.28	0.75	0.86
13	A"	1120	1120	0.00	1.27	0.75	0.86
14	A"	759	759	1.20	3.55	0.75	0.86
15	A"	159	159	1.09	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.939	-0.714	0.000
O3	1.212	0.377	0.000
H4	-0.490	1.466	0.000
H5	-0.384	-1.658	0.000
H6	-1.594	-0.655	0.883
H7	-1.594	-0.655	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5050	1.2152	1.1170	2.1544	2.1380	2.1380
C2	1.5050		2.4120	2.2258	1.0951	1.1014	1.1014
O3	1.2152	2.4120		2.0207	2.5858	3.1180	3.1180
H4	1.1170	2.2258	2.0207		3.1256	2.5495	2.5495
H5	2.1544	1.0951	2.5858	3.1256		1.8031	1.8031
H6	2.1380	1.1014	3.1180	2.5495	1.8031		1.7667
H7	2.1380	1.1014	3.1180	2.5495	1.8031	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.920	C1	C2	H6	109.240
C1	C2	H7	109.240	C2	C1	O3	124.577
C2	C1	H4	115.383	O3	C1	H4	120.040
H5	C2	H6	110.347	H5	C2	H7	110.347
H6	C2	H7	106.641

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.578
2	C	0.843
3	O	-0.607
4	H	-0.430
5	H	-0.244
6	H	-0.070
7	H	-0.070

	x	y	z	Total
	-2.819	-0.318	0.000	2.837
CHELPG
AIM
ESP

	x	y	z
x	5.559	0.226	0.000
y	0.226	4.796	0.000
z	0.000	0.000	3.631

<r²>	47.227
(<r²>)^1/2	6.872

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)