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	hartrees
Energy at 0K	-153.597137
Energy at 298.15K	-153.601023
HF Energy	-153.597137
Nuclear repulsion energy	68.602143

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'	3114	3071	10.70	51.66	0.72	0.83
2	A'	2976	2935	1.95	139.54	0.01	0.02
3	A'	2851	2811	140.56	139.93	0.35	0.52
4	A'	1691	1668	112.30	4.38	0.51	0.68
5	A'	1457	1436	25.67	26.58	0.68	0.81
6	A'	1404	1385	4.38	12.60	0.67	0.80
7	A'	1379	1360	39.95	10.74	0.71	0.83
8	A'	1122	1106	28.20	3.48	0.47	0.64
9	A'	896	883	9.05	5.53	0.41	0.58
10	A'	497	490	10.88	1.82	0.57	0.72
11	A"	3045	3003	6.78	75.55	0.75	0.86
12	A"	1469	1448	15.74	18.12	0.75	0.86
13	A"	1113	1097	1.16	0.72	0.75	0.86
14	A"	777	766	3.55	8.49	0.75	0.86
15	A"	153	151	0.03	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.963	-0.694	0.000
O3	1.241	0.354	0.000
H4	-0.477	1.476	0.000
H5	-0.420	-1.651	0.000
H6	-1.623	-0.638	0.886
H7	-1.623	-0.638	-0.886

	C1	C2	O3	H4	H5	H6	H7
C1		1.5064	1.2454	1.1187	2.1561	2.1530	2.1530
C2	1.5064		2.4404	2.2235	1.0998	1.1064	1.1064
O3	1.2454	2.4404		2.0519	2.6033	3.1576	3.1576
H4	1.1187	2.2235	2.0519		3.1268	2.5626	2.5626
H5	2.1561	1.0998	2.6033	3.1268		1.8047	1.8047
H6	2.1530	1.1064	3.1576	2.5626	1.8047		1.7728
H7	2.1530	1.1064	3.1576	2.5626	1.8047	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.669	C1	C2	H6	110.031
C1	C2	H7	110.031	C2	C1	O3	124.678
C2	C1	H4	114.980	O3	C1	H4	120.342
H5	C2	H6	109.769	H5	C2	H7	109.769
H6	C2	H7	106.485

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBE/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	0.196
2	C	-0.524
3	O	-0.348
4	H	0.117
5	H	0.189
6	H	0.185
7	H	0.185

	x	y	z	Total
	-2.838	-0.294	0.000	2.854
CHELPG
AIM
ESP

	x	y	z
x	4.629	0.116	0.000
y	0.116	3.620	0.000
z	0.000	0.000	2.494

<r²>	47.805
(<r²>)^1/2	6.914

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)