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	hartrees
Energy at 0K	-152.951602
Energy at 298.15K	-152.955619
HF Energy	-152.951602
Nuclear repulsion energy	70.443331

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'	3292	2978	23.64	53.10	0.71	0.83
2	A'	3184	2880	9.23	144.95	0.01	0.03
3	A'	3113	2815	130.56	120.48	0.42	0.59
4	A'	2017	1825	246.94	10.56	0.67	0.80
5	A'	1597	1444	20.83	15.05	0.70	0.83
6	A'	1559	1410	20.62	5.73	0.45	0.62
7	A'	1520	1375	10.70	2.93	0.62	0.77
8	A'	1227	1110	27.66	2.86	0.38	0.55
9	A'	955	863	4.61	7.06	0.31	0.47
10	A'	546	494	19.97	1.21	0.48	0.65
11	A"	3236	2927	25.09	71.36	0.75	0.86
12	A"	1605	1451	10.13	10.19	0.75	0.86
13	A"	1258	1137	0.99	0.89	0.75	0.86
14	A"	850	768	0.03	5.66	0.75	0.86
15	A"	158	143	1.93	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.914	-0.732	0.000
O3	1.180	0.404	0.000
H4	-0.502	1.438	0.000
H5	-0.339	-1.647	0.000
H6	-1.558	-0.702	0.874
H7	-1.558	-0.702	-0.874

	C1	C2	O3	H4	H5	H6	H7
C1		1.5037	1.1817	1.0975	2.1363	2.1326	2.1326
C2	1.5037		2.3824	2.2088	1.0811	1.0861	1.0861
O3	1.1817	2.3824		1.9747	2.5522	3.0801	3.0801
H4	1.0975	2.2088	1.9747		3.0896	2.5420	2.5420
H5	2.1363	1.0811	2.5522	3.0896		1.7730	1.7730
H6	2.1326	1.0861	3.0801	2.5420	1.7730		1.7479
H7	2.1326	1.0861	3.0801	2.5420	1.7730	1.7479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.415	C1	C2	H6	109.818
C1	C2	H7	109.818	C2	C1	O3	124.608
C2	C1	H4	115.352	O3	C1	H4	120.040
H5	C2	H6	109.792	H5	C2	H7	109.792
H6	C2	H7	107.146

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/6-311G*

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	0.222
2	C	-0.703
3	O	-0.377
4	H	0.158
5	H	0.243
6	H	0.228
7	H	0.228

	x	y	z	Total
	-2.956	-0.237	0.000	2.965
CHELPG
AIM
ESP	-2.958	-0.238	0.000	2.968

	x	y	z
x	4.265	0.053	0.000
y	0.053	3.476	0.000
z	0.000	0.000	2.637

<r²>	46.353
(<r²>)^1/2	6.808

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)