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	hartrees
Energy at 0K	-152.797530
Energy at 298.15K	-152.801475
HF Energy	-152.797530
Nuclear repulsion energy	69.124291

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'	3187	3060	6.23	46.82	0.72	0.83
2	A'	3063	2942	0.70	109.16	0.01	0.03
3	A'	2927	2811	122.56	112.80	0.35	0.52
4	A'	1781	1710	95.35	3.62	0.46	0.63
5	A'	1514	1454	25.53	26.54	0.72	0.84
6	A'	1458	1400	2.69	10.38	0.68	0.81
7	A'	1427	1370	46.41	7.40	0.75	0.86
8	A'	1141	1096	31.07	3.07	0.48	0.65
9	A'	897	862	11.43	5.32	0.33	0.50
10	A'	496	476	11.14	1.29	0.53	0.70
11	A"	3126	3002	3.35	65.89	0.75	0.86
12	A"	1535	1474	17.10	18.36	0.75	0.86
13	A"	1166	1120	1.77	1.02	0.75	0.86
14	A"	819	787	4.73	7.18	0.75	0.86
15	A"	167	160	0.03	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.949	-0.710	0.000
O3	1.224	0.378	0.000
H4	-0.516	1.441	0.000
H5	-0.388	-1.648	0.000
H6	-1.599	-0.661	0.884
H7	-1.599	-0.661	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5072	1.2271	1.1082	2.1434	2.1436	2.1436
C2	1.5072		2.4309	2.1949	1.0923	1.0982	1.0982
O3	1.2271	2.4309		2.0390	2.5891	3.1355	3.1355
H4	1.1082	2.1949	2.0390		3.0915	2.5248	2.5248
H5	2.1434	1.0923	2.5891	3.0915		1.7947	1.7947
H6	2.1436	1.0982	3.1355	2.5248	1.7947		1.7680
H7	2.1436	1.0982	3.1355	2.5248	1.7947	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.057	C1	C2	H6	109.731
C1	C2	H7	109.731	C2	C1	O3	125.195
C2	C1	H4	113.240	O3	C1	H4	121.565
H5	C2	H6	110.028	H5	C2	H7	110.028
H6	C2	H7	107.219

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBE1PBE/3-21G

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	0.238
2	C	-0.746
3	O	-0.418
4	H	0.177
5	H	0.254
6	H	0.247
7	H	0.247

	x	y	z	Total
	-2.614	-0.280	0.000	2.629
CHELPG
AIM
ESP

	x	y	z
x	4.066	0.096	0.000
y	0.096	3.281	0.000
z	0.000	0.000	2.265

<r²>	47.309
(<r²>)^1/2	6.878

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)