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	hartrees
Energy at 0K	-29.680241
Energy at 298.15K	-29.684123
HF Energy	-29.680241
Nuclear repulsion energy	39.074383

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'	3134	3038	18.19	56.03	0.70	0.83
2	A'	3013	2921	5.17	160.14	0.01	0.02
3	A'	2879	2791	150.98	163.07	0.35	0.52
4	A'	1782	1727	183.25	9.20	0.63	0.78
5	A'	1473	1427	23.31	16.94	0.65	0.79
6	A'	1423	1379	15.10	8.27	0.55	0.71
7	A'	1384	1341	17.18	4.46	0.74	0.85
8	A'	1120	1085	24.16	3.44	0.34	0.51
9	A'	873	846	8.30	7.55	0.38	0.55
10	A'	497	482	13.01	1.51	0.49	0.65
11	A"	3071	2977	17.46	72.88	0.75	0.86
12	A"	1479	1434	11.79	10.99	0.75	0.86
13	A"	1129	1094	0.13	1.12	0.75	0.86
14	A"	768	744	0.64	7.52	0.75	0.86
15	A"	152	148	0.66	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	-0.943	-0.725	0.000
O3	1.216	0.387	0.000
H4	-0.497	1.467	0.000
H5	-0.380	-1.662	0.000
H6	-1.597	-0.678	0.883
H7	-1.597	-0.678	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5199	1.2189	1.1164	2.1630	2.1544	2.1544
C2	1.5199		2.4291	2.2364	1.0939	1.0997	1.0997
O3	1.2189	2.4291		2.0250	2.5979	3.1353	3.1353
H4	1.1164	2.2364	2.0250		3.1312	2.5667	2.5667
H5	2.1630	1.0939	2.5979	3.1312		1.7976	1.7976
H6	2.1544	1.0997	3.1353	2.5667	1.7976		1.7656
H7	2.1544	1.0997	3.1353	2.5667	1.7976	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.636	C1	C2	H6	109.606
C1	C2	H7	109.606	C2	C1	O3	124.614
C2	C1	H4	115.198	O3	C1	H4	120.189
H5	C2	H6	110.063	H5	C2	H7	110.063
H6	C2	H7	106.788

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	0.116
2	C	-0.510
3	O	-0.256
4	H	0.098
5	H	0.190
6	H	0.181
7	H	0.181

	x	y	z	Total
	-2.782	-0.296	0.000	2.798
CHELPG
AIM
ESP

	x	y	z
x	4.900	0.090	0.000
y	0.090	4.093	0.000
z	0.000	0.000	2.994

<r²>	41.047
(<r²>)^1/2	6.407

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)