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	hartrees
Energy at 0K	-29.630373
Energy at 298.15K	-29.634293
HF Energy	-29.630373
Nuclear repulsion energy	38.725088

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'	3126	3046	20.49	51.95	0.72	0.84
2	A'	2988	2912	6.56	181.07	0.01	0.01
3	A'	2918	2844	126.39	146.43	0.40	0.57
4	A'	1684	1641	137.98	6.32	0.53	0.69
5	A'	1484	1446	32.93	20.26	0.66	0.79
6	A'	1419	1383	24.03	8.92	0.62	0.77
7	A'	1406	1370	15.46	8.27	0.68	0.81
8	A'	1138	1109	25.58	4.52	0.36	0.53
9	A'	899	876	6.23	7.90	0.35	0.52
10	A'	496	483	13.79	2.15	0.53	0.69
11	A"	3062	2984	19.72	74.11	0.75	0.86
12	A"	1492	1454	17.11	13.43	0.75	0.86
13	A"	1134	1105	0.06	0.55	0.75	0.86
14	A"	790	770	2.45	7.80	0.75	0.86
15	A"	155	151	0.71	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.471	0.000
C2	-0.971	-0.699	0.000
O3	1.245	0.352	0.000
H4	-0.457	1.484	0.000
H5	-0.428	-1.648	0.000
H6	-1.623	-0.642	0.884
H7	-1.623	-0.642	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5206	1.2506	1.1106	2.1619	2.1579	2.1579
C2	1.5206		2.4523	2.2420	1.0935	1.1000	1.1000
O3	1.2506	2.4523		2.0439	2.6069	3.1616	3.1616
H4	1.1106	2.2420	2.0439		3.1315	2.5809	2.5809
H5	2.1619	1.0935	2.6069	3.1315		1.7948	1.7948
H6	2.1579	1.1000	3.1616	2.5809	1.7948		1.7680
H7	2.1579	1.1000	3.1616	2.5809	1.7948	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.525	C1	C2	H6	109.826
C1	C2	H7	109.826	C2	C1	O3	124.199
C2	C1	H4	116.010	O3	C1	H4	119.792
H5	C2	H6	109.818	H5	C2	H7	109.818
H6	C2	H7	106.959

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYP/CEP-121G

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	0.039
2	C	-0.492
3	O	-0.163
4	H	0.095
5	H	0.179
6	H	0.172
7	H	0.172

	x	y	z	Total
	-3.169	-0.202	0.000	3.176
CHELPG
AIM
ESP

	x	y	z
x	4.962	0.037	0.000
y	0.037	3.847	0.000
z	0.000	0.000	2.865

<r²>	41.637
(<r²>)^1/2	6.453

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)