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	hartrees
Energy at 0K	-153.800151
Energy at 298.15K	-153.804079
HF Energy	-153.800151
Nuclear repulsion energy	69.927853

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'	3183	3183	5.70	47.99	0.72	0.84
2	A'	3063	3063	1.12	140.29	0.01	0.02
3	A'	2939	2939	111.40	139.42	0.33	0.49
4	A'	1883	1883	188.87	8.75	0.67	0.80
5	A'	1468	1468	22.23	14.81	0.65	0.79
6	A'	1436	1436	15.56	5.24	0.50	0.67
7	A'	1379	1379	26.15	3.35	0.64	0.78
8	A'	1136	1136	26.12	2.65	0.34	0.50
9	A'	899	899	6.07	5.60	0.37	0.55
10	A'	513	513	15.00	1.48	0.49	0.66
11	A"	3130	3130	5.02	63.31	0.75	0.86
12	A"	1476	1476	12.94	8.55	0.75	0.86
13	A"	1145	1145	0.57	1.01	0.75	0.86
14	A"	777	777	1.25	5.01	0.75	0.86
15	A"	158	158	0.71	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.928	-0.719	0.000
O3	1.196	0.383	0.000
H4	-0.494	1.458	0.000
H5	-0.354	-1.643	0.000
H6	-1.577	-0.677	0.879
H7	-1.577	-0.677	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5036	1.1991	1.1096	2.1365	2.1356	2.1356
C2	1.5036		2.3934	2.2194	1.0884	1.0933	1.0933
O3	1.1991	2.3934		2.0028	2.5510	3.0963	3.0963
H4	1.1096	2.2194	2.0028		3.1039	2.5497	2.5497
H5	2.1365	1.0884	2.5510	3.1039		1.7898	1.7898
H6	2.1356	1.0933	3.0963	2.5497	1.7898		1.7584
H7	2.1356	1.0933	3.0963	2.5497	1.7898	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.998	C1	C2	H6	109.627
C1	C2	H7	109.627	C2	C1	O3	124.259
C2	C1	H4	115.446	O3	C1	H4	120.295
H5	C2	H6	110.245	H5	C2	H7	110.245
H6	C2	H7	107.051

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: M06-2X/6-311G**

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	0.173
2	C	-0.435
3	O	-0.303
4	H	0.090
5	H	0.162
6	H	0.157
7	H	0.157

	x	y	z	Total
	-2.715	-0.241	0.000	2.726
CHELPG
AIM
ESP

	x	y	z
x	4.537	0.125	0.000
y	0.125	3.825	0.000
z	0.000	0.000	2.786

<r²>	46.613
(<r²>)^1/2	6.827

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)