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	hartrees
Energy at 0K	-153.639773
Energy at 298.15K	-153.643622
HF Energy	-153.639773
Nuclear repulsion energy	69.082537

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'	3106	3055	8.67	53.09	0.71	0.83
2	A'	2979	2930	1.63	127.47	0.01	0.03
3	A'	2797	2751	153.14	135.95	0.34	0.51
4	A'	1787	1757	144.83	6.81	0.51	0.68
5	A'	1440	1416	18.30	24.91	0.68	0.81
6	A'	1398	1375	10.81	9.40	0.67	0.80
7	A'	1346	1323	25.74	8.44	0.72	0.84
8	A'	1103	1084	24.26	3.17	0.45	0.62
9	A'	871	856	8.98	5.70	0.44	0.61
10	A'	492	483	10.65	1.17	0.52	0.68
11	A"	3043	2993	5.90	72.71	0.75	0.86
12	A"	1449	1425	10.52	15.38	0.75	0.86
13	A"	1099	1081	1.53	1.23	0.75	0.86
14	A"	747	735	1.43	8.26	0.75	0.86
15	A"	153	151	0.03	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.941	-0.718	0.000
O3	1.217	0.383	0.000
H4	-0.509	1.467	0.000
H5	-0.377	-1.662	0.000
H6	-1.602	-0.671	0.885
H7	-1.602	-0.671	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5104	1.2200	1.1256	2.1588	2.1533	2.1533
C2	1.5104		2.4233	2.2272	1.1001	1.1059	1.1059
O3	1.2200	2.4233		2.0387	2.5937	3.1376	3.1376
H4	1.1256	2.2272	2.0387		3.1322	2.5588	2.5588
H5	2.1588	1.1001	2.5937	3.1322		1.8079	1.8079
H6	2.1533	1.1059	3.1376	2.5588	1.8079		1.7709
H7	2.1533	1.1059	3.1376	2.5588	1.8079	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.599	C1	C2	H6	109.813
C1	C2	H7	109.813	C2	C1	O3	124.792
C2	C1	H4	114.543	O3	C1	H4	120.665
H5	C2	H6	110.072	H5	C2	H7	110.072
H6	C2	H7	106.384

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.226
2	C	-0.558
3	O	-0.343
4	H	0.106
5	H	0.194
6	H	0.188
7	H	0.188

	x	y	z	Total
	-2.518	-0.353	0.000	2.543
CHELPG
AIM
ESP

	x	y	z
x	4.533	0.152	0.000
y	0.152	3.811	0.000
z	0.000	0.000	2.618

<r²>	47.253
(<r²>)^1/2	6.874

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)