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	hartrees
Energy at 0K	-153.649054
Energy at 298.15K	-153.652921
HF Energy	-153.649054
Nuclear repulsion energy	69.065046

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'	3097	3079	6.83	59.25	0.72	0.84
2	A'	2964	2946	1.50	156.75	0.01	0.02
3	A'	2754	2738	163.19	176.75	0.32	0.49
4	A'	1779	1769	160.84	8.16	0.68	0.81
5	A'	1380	1372	17.18	23.63	0.64	0.78
6	A'	1361	1354	12.28	6.11	0.73	0.84
7	A'	1297	1290	26.39	7.76	0.73	0.85
8	A'	1085	1079	23.78	2.39	0.25	0.40
9	A'	865	860	7.70	5.57	0.49	0.65
10	A'	487	484	10.88	1.40	0.53	0.69
11	A"	3037	3019	3.93	77.51	0.75	0.86
12	A"	1390	1382	10.09	12.97	0.75	0.86
13	A"	1078	1071	0.98	2.49	0.75	0.86
14	A"	739	734	1.06	6.11	0.75	0.86
15	A"	167	166	0.00	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.937	-0.720	0.000
O3	1.216	0.387	0.000
H4	-0.521	1.469	0.000
H5	-0.372	-1.671	0.000
H6	-1.603	-0.669	0.888
H7	-1.603	-0.669	-0.888

	C1	C2	O3	H4	H5	H6	H7
C1		1.5079	1.2178	1.1350	2.1639	2.1532	2.1532
C2	1.5079		2.4207	2.2284	1.1058	1.1114	1.1114
O3	1.2178	2.4207		2.0467	2.5988	3.1383	3.1383
H4	1.1350	2.2284	2.0467		3.1433	2.5554	2.5554
H5	2.1639	1.1058	2.5988	3.1433		1.8188	1.8188
H6	2.1532	1.1114	3.1383	2.5554	1.8188		1.7766
H7	2.1532	1.1114	3.1383	2.5554	1.8188	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.834	C1	C2	H6	109.654
C1	C2	H7	109.654	C2	C1	O3	124.934
C2	C1	H4	114.211	O3	C1	H4	120.854
H5	C2	H6	110.236	H5	C2	H7	110.236
H6	C2	H7	106.118

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.078
2	C	-0.077
3	O	-0.165
4	H	-0.011
5	H	0.053
6	H	0.061
7	H	0.061

	x	y	z	Total
	-2.395	-0.363	0.000	2.423
CHELPG
AIM
ESP

	x	y	z
x	4.694	0.166	0.000
y	0.166	4.166	0.000
z	0.000	0.000	2.780

<r²>	47.331
(<r²>)^1/2	6.880

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)