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	hartrees
Energy at 0K	-29.621113
Energy at 298.15K	-29.624980
HF Energy	-29.621113
Nuclear repulsion energy	38.524147

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'	3167	3066	31.82	54.57	0.71	0.83
2	A'	3036	2941	8.51	189.47	0.01	0.02
3	A'	2954	2861	140.28	120.20	0.40	0.57
4	A'	1680	1627	131.59	6.56	0.28	0.43
5	A'	1473	1426	30.93	21.86	0.66	0.80
6	A'	1411	1367	28.30	7.96	0.48	0.65
7	A'	1393	1349	10.70	7.95	0.72	0.84
8	A'	1136	1101	27.66	6.95	0.51	0.68
9	A'	902	873	7.08	9.36	0.35	0.52
10	A'	485	470	14.03	2.39	0.50	0.67
11	A"	3106	3008	31.14	74.51	0.75	0.86
12	A"	1484	1437	20.57	15.03	0.75	0.86
13	A"	1122	1087	0.07	0.62	0.75	0.86
14	A"	779	755	6.58	6.20	0.75	0.86
15	A"	144	139	1.21	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.473	0.000
C2	-0.974	-0.708	0.000
O3	1.249	0.361	0.000
H4	-0.466	1.488	0.000
H5	-0.422	-1.660	0.000
H6	-1.629	-0.654	0.890
H7	-1.629	-0.654	-0.890

	C1	C2	O3	H4	H5	H6	H7
C1		1.5313	1.2540	1.1172	2.1748	2.1716	2.1716
C2	1.5313		2.4672	2.2549	1.1006	1.1065	1.1065
O3	1.2540	2.4672		2.0521	2.6230	3.1791	3.1791
H4	1.1172	2.2549	2.0521		3.1492	2.5950	2.5950
H5	2.1748	1.1006	2.6230	3.1492		1.8065	1.8065
H6	2.1716	1.1065	3.1791	2.5950	1.8065		1.7803
H7	2.1716	1.1065	3.1791	2.5950	1.8065	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.373	C1	C2	H6	109.778
C1	C2	H7	109.778	C2	C1	O3	124.402
C2	C1	H4	115.843	O3	C1	H4	119.755
H5	C2	H6	109.867	H5	C2	H7	109.867
H6	C2	H7	107.120

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYP/CEP-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	-0.215
2	C	-0.314
3	O	-0.119
4	H	0.162
5	H	0.178
6	H	0.154
7	H	0.154

	x	y	z	Total
	-3.425	-0.191	0.000	3.430
CHELPG
AIM
ESP

	x	y	z
x	4.505	0.258	0.000
y	0.258	3.299	0.000
z	0.000	0.000	2.491

<r²>	41.799
(<r²>)^1/2	6.465

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)