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	hartrees
Energy at 0K	-151.795935
Energy at 298.15K	-151.799719
HF Energy	-151.795935
Nuclear repulsion energy	67.920689

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'	3534	3534	0.36	24.81	0.75	0.86
2	A'	3340	3340	1.13	43.65	0.01	0.02
3	A'	3228	3228	34.89	44.79	0.35	0.52
4	A'	1899	1899	29.81	2.61	0.05	0.10
5	A'	1671	1671	7.96	18.17	0.73	0.85
6	A'	1552	1552	9.34	6.31	0.73	0.84
7	A'	1498	1498	9.21	9.75	0.74	0.85
8	A'	1185	1185	25.09	5.20	0.58	0.73
9	A'	961	961	5.76	4.75	0.32	0.48
10	A'	505	505	5.73	1.25	0.58	0.74
11	A"	3504	3504	0.10	32.19	0.75	0.86
12	A"	1671	1671	6.03	14.12	0.75	0.86
13	A"	1162	1162	1.18	0.12	0.75	0.86
14	A"	810	810	3.83	2.96	0.75	0.86
15	A"	147	147	0.32	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.477	0.000
C2	-0.964	-0.738	0.000
O3	1.243	0.397	0.000
H4	-0.534	1.467	0.000
H5	-0.402	-1.681	0.000
H6	-1.610	-0.698	0.890
H7	-1.610	-0.698	-0.890

	C1	C2	O3	H4	H5	H6	H7
C1		1.5518	1.2455	1.1246	2.1958	2.1833	2.1833
C2	1.5518		2.4823	2.2468	1.0979	1.1004	1.1004
O3	1.2455	2.4823		2.0743	2.6508	3.1831	3.1831
H4	1.1246	2.2468	2.0743		3.1510	2.5765	2.5765
H5	2.1958	1.0979	2.6508	3.1510		1.7938	1.7938
H6	2.1833	1.1004	3.1831	2.5765	1.7938		1.7804
H7	2.1833	1.1004	3.1831	2.5765	1.7938	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.770	C1	C2	H6	109.645
C1	C2	H7	109.645	C2	C1	O3	124.734
C2	C1	H4	113.213	O3	C1	H4	122.053
H5	C2	H6	109.370	H5	C2	H7	109.370
H6	C2	H7	107.993

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: wB97X-D/STO-3G

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	0.098
2	C	-0.246
3	O	-0.175
4	H	0.059
5	H	0.089
6	H	0.088
7	H	0.088

	x	y	z	Total
	-1.655	-0.127	0.000	1.660
CHELPG
AIM
ESP

	x	y	z
x	2.488	0.088	0.000
y	0.088	1.768	0.000
z	0.000	0.000	1.171

<r²>	47.728
(<r²>)^1/2	6.909

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)