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	hartrees
Energy at 0K	-152.790212
Energy at 298.15K	-152.794100
HF Energy	-152.790212
Nuclear repulsion energy	68.480730

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	3073	8.67	48.47	0.70	0.82
2	A'	2975	2948	0.79	112.49	0.01	0.03
3	A'	2784	2759	149.71	122.30	0.35	0.51
4	A'	1699	1684	85.32	2.94	0.42	0.59
5	A'	1470	1456	24.83	27.23	0.71	0.83
6	A'	1410	1397	1.96	12.58	0.70	0.82
7	A'	1372	1360	43.21	9.93	0.72	0.84
8	A'	1099	1089	28.49	3.16	0.49	0.66
9	A'	857	850	14.63	5.11	0.36	0.53
10	A'	477	472	8.58	1.37	0.56	0.72
11	A"	3034	3006	4.32	67.94	0.75	0.86
12	A"	1491	1477	15.03	18.78	0.75	0.86
13	A"	1120	1110	1.59	1.22	0.75	0.86
14	A"	786	779	4.53	7.78	0.75	0.86
15	A"	166	164	0.03	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.957	-0.718	0.000
O3	1.237	0.385	0.000
H4	-0.534	1.448	0.000
H5	-0.395	-1.664	0.000
H6	-1.613	-0.664	0.890
H7	-1.613	-0.664	-0.890

	C1	C2	O3	H4	H5	H6	H7
C1		1.5193	1.2397	1.1217	2.1616	2.1591	2.1591
C2	1.5193		2.4564	2.2073	1.1002	1.1069	1.1069
O3	1.2397	2.4564		2.0657	2.6195	3.1653	3.1653
H4	1.1217	2.2073	2.0657		3.1149	2.5334	2.5334
H5	2.1616	1.1002	2.6195	3.1149		1.8100	1.8100
H6	2.1591	1.1069	3.1653	2.5334	1.8100		1.7796
H7	2.1591	1.1069	3.1653	2.5334	1.8100	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.197	C1	C2	H6	109.601
C1	C2	H7	109.601	C2	C1	O3	125.521
C2	C1	H4	112.527	O3	C1	H4	121.952
H5	C2	H6	110.188	H5	C2	H7	110.188
H6	C2	H7	107.010

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBE/3-21G

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	0.212
2	C	-0.698
3	O	-0.377
4	H	0.157
5	H	0.237
6	H	0.235
7	H	0.235

	x	y	z	Total
	-2.424	-0.340	0.000	2.448
CHELPG
AIM
ESP

	x	y	z
x	4.214	0.139	0.000
y	0.139	3.471	0.000
z	0.000	0.000	2.316

<r²>	47.980
(<r²>)^1/2	6.927

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)