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	hartrees
Energy at 0K	-153.655057
Energy at 298.15K	-153.658892
HF Energy	-153.655057
Nuclear repulsion energy	69.085380

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'	3101	3065	7.07	50.90	0.72	0.84
2	A'	2972	2938	1.79	175.48	0.01	0.02
3	A'	2808	2776	139.28	179.51	0.34	0.51
4	A'	1757	1737	189.69	12.28	0.52	0.69
5	A'	1412	1396	24.63	14.44	0.63	0.77
6	A'	1374	1359	11.75	4.41	0.52	0.69
7	A'	1325	1309	33.96	5.42	0.72	0.84
8	A'	1094	1082	25.41	2.61	0.31	0.47
9	A'	866	856	9.41	6.17	0.52	0.69
10	A'	492	487	10.84	1.36	0.43	0.60
11	A"	3040	3005	3.95	71.11	0.75	0.86
12	A"	1422	1405	14.68	7.14	0.75	0.86
13	A"	1086	1073	0.15	1.62	0.75	0.86
14	A"	742	733	1.89	5.80	0.75	0.86
15	A"	144	143	0.45	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.944	-0.713	0.000
O3	1.220	0.376	0.000
H4	-0.493	1.472	0.000
H5	-0.391	-1.663	0.000
H6	-1.604	-0.656	0.885
H7	-1.604	-0.656	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5073	1.2229	1.1236	2.1609	2.1463	2.1463
C2	1.5073		2.4225	2.2307	1.0995	1.1051	1.1051
O3	1.2229	2.4225		2.0335	2.5986	3.1340	3.1340
H4	1.1236	2.2307	2.0335		3.1365	2.5585	2.5585
H5	2.1609	1.0995	2.5986	3.1365		1.8075	1.8075
H6	2.1463	1.1051	3.1340	2.5585	1.8075		1.7698
H7	2.1463	1.1051	3.1340	2.5585	1.8075	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.015	C1	C2	H6	109.517
C1	C2	H7	109.517	C2	C1	O3	124.741
C2	C1	H4	115.182	O3	C1	H4	120.077
H5	C2	H6	110.144	H5	C2	H7	110.144
H6	C2	H7	106.394

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBE/6-31+G**

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	0.198
2	C	-0.579
3	O	-0.333
4	H	0.122
5	H	0.203
6	H	0.194
7	H	0.194

	x	y	z	Total
	-2.869	-0.341	0.000	2.890
CHELPG
AIM
ESP

	x	y	z
x	5.489	0.224	0.000
y	0.224	4.470	0.000
z	0.000	0.000	3.201

<r²>	47.644
(<r²>)^1/2	6.902

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)