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	hartrees
Energy at 0K	-153.665006
Energy at 298.15K	-153.668861
HF Energy	-153.665006
Nuclear repulsion energy	69.108054

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	8.35	46.71	0.71	0.83
2	A'	2960	2960	1.77	212.91	0.01	0.01
3	A'	2785	2785	138.92	201.09	0.29	0.46
4	A'	1745	1745	183.44	13.51	0.52	0.68
5	A'	1379	1379	20.73	12.65	0.49	0.65
6	A'	1360	1360	9.78	1.71	0.53	0.69
7	A'	1295	1295	33.17	3.35	0.73	0.84
8	A'	1086	1086	22.58	3.49	0.22	0.37
9	A'	866	866	7.61	5.81	0.45	0.62
10	A'	489	489	11.25	1.33	0.28	0.44
11	A"	3030	3030	4.49	65.69	0.75	0.86
12	A"	1387	1387	10.78	4.20	0.75	0.86
13	A"	1074	1074	0.03	1.84	0.75	0.86
14	A"	731	731	1.71	4.14	0.75	0.86
15	A"	156	156	0.62	1.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.942	-0.714	0.000
O3	1.218	0.377	0.000
H4	-0.498	1.472	0.000
H5	-0.389	-1.668	0.000
H6	-1.605	-0.651	0.886
H7	-1.605	-0.651	-0.886

	C1	C2	O3	H4	H5	H6	H7
C1		1.5051	1.2210	1.1281	2.1634	2.1435	2.1435
C2	1.5051		2.4197	2.2309	1.1023	1.1086	1.1086
O3	1.2210	2.4197		2.0360	2.6011	3.1322	3.1322
H4	1.1281	2.2309	2.0360		3.1422	2.5530	2.5530
H5	2.1634	1.1023	2.6011	3.1422		1.8158	1.8158
H6	2.1435	1.1086	3.1322	2.5530	1.8158		1.7723
H7	2.1435	1.1086	3.1322	2.5530	1.8158	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.197	C1	C2	H6	109.253
C1	C2	H7	109.253	C2	C1	O3	124.826
C2	C1	H4	115.070	O3	C1	H4	120.104
H5	C2	H6	110.429	H5	C2	H7	110.429
H6	C2	H7	106.141

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/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	0.613
2	C	1.075
3	O	-0.546
4	H	-0.537
5	H	-0.332
6	H	-0.137
7	H	-0.137

	x	y	z	Total
	-2.772	-0.366	0.000	2.796
CHELPG
AIM
ESP

	x	y	z
x	5.870	0.239	0.000
y	0.239	5.097	0.000
z	0.000	0.000	3.780

<r²>	47.616
(<r²>)^1/2	6.900

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)