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	hartrees
Energy at 0K	-153.728335
Energy at 298.15K	-153.732263
HF Energy	-153.728335
Nuclear repulsion energy	69.212879

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'	3195	3195	9.85	50.52	0.73	0.84
2	A'	3062	3062	2.96	135.23	0.01	0.02
3	A'	2993	2993	112.72	122.14	0.38	0.55
4	A'	1782	1782	126.64	5.14	0.55	0.71
5	A'	1512	1512	25.89	25.16	0.71	0.83
6	A'	1461	1461	10.62	10.83	0.64	0.78
7	A'	1447	1447	33.72	6.43	0.74	0.85
8	A'	1167	1167	29.30	3.72	0.48	0.65
9	A'	932	932	6.95	5.77	0.35	0.52
10	A'	519	519	14.59	1.74	0.53	0.69
11	A"	3137	3137	8.19	72.90	0.75	0.86
12	A"	1523	1523	17.88	18.10	0.75	0.86
13	A"	1166	1166	1.07	0.44	0.75	0.86
14	A"	815	815	3.24	7.98	0.75	0.86
15	A"	141	141	0.47	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.465	0.000
C2	-0.955	-0.693	0.000
O3	1.226	0.353	0.000
H4	-0.464	1.466	0.000
H5	-0.408	-1.637	0.000
H6	-1.605	-0.643	0.882
H7	-1.605	-0.643	-0.882

	C1	C2	O3	H4	H5	H6	H7
C1		1.5002	1.2312	1.1039	2.1407	2.1400	2.1400
C2	1.5002		2.4186	2.2141	1.0913	1.0965	1.0965
O3	1.2312	2.4186		2.0237	2.5747	3.1279	3.1279
H4	1.1039	2.2141	2.0237		3.1037	2.5551	2.5551
H5	2.1407	1.0913	2.5747	3.1037		1.7883	1.7883
H6	2.1400	1.0965	3.1279	2.5551	1.7883		1.7634
H7	2.1400	1.0965	3.1279	2.5551	1.7883	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.392	C1	C2	H6	110.022
C1	C2	H7	110.022	C2	C1	O3	124.326
C2	C1	H4	115.628	O3	C1	H4	120.046
H5	C2	H6	109.650	H5	C2	H7	109.650
H6	C2	H7	107.043

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: wB97X-D/6-31G

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	0.223
2	C	-0.553
3	O	-0.389
4	H	0.137
5	H	0.201
6	H	0.190
7	H	0.190

	x	y	z	Total
	-3.062	-0.207	0.000	3.069
CHELPG
AIM
ESP

	x	y	z
x	4.428	0.043	0.000
y	0.043	3.377	0.000
z	0.000	0.000	2.444

<r²>	47.174
(<r²>)^1/2	6.868

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)