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	hartrees
Energy at 0K	-153.782900
Energy at 298.15K
HF Energy	-153.782900
Nuclear repulsion energy	69.594661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3050	7.30
2	A'	3046	2924	2.13
3	A'	2912	2796	123.93
4	A'	1832	1759	200.07
5	A'	1459	1400	23.47
6	A'	1424	1367	13.21
7	A'	1376	1322	29.01
8	A'	1130	1085	25.79
9	A'	895	859	7.94
10	A'	507	487	13.07
11	A"	3116	2992	5.20
12	A"	1469	1410	13.95
13	A"	1130	1085	0.32
14	A"	771	741	1.64
15	A"	145	139	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.936	-0.713	0.000
O3	1.208	0.378	0.000
H4	-0.489	1.461	0.000
H5	-0.382	-1.653	0.000
H6	-1.590	-0.661	0.880
H7	-1.590	-0.661	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5010	1.2113	1.1130	2.1478	2.1350	2.1350
C2	1.5010		2.4060	2.2186	1.0914	1.0970	1.0970
O3	1.2113	2.4060		2.0132	2.5795	3.1116	3.1116
H4	1.1130	2.2186	2.0132		3.1152	2.5466	2.5466
H5	2.1478	1.0914	2.5795	3.1152		1.7934	1.7934
H6	2.1350	1.0970	3.1116	2.5466	1.7934		1.7593
H7	2.1350	1.0970	3.1116	2.5466	1.7934	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.897	C1	C2	H6	109.548
C1	C2	H7	109.548	C2	C1	O3	124.674
C2	C1	H4	115.350	O3	C1	H4	119.976
H5	C2	H6	110.065	H5	C2	H7	110.065
H6	C2	H7	106.623

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/6-31+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	0.232
2	C	-0.567
3	O	-0.360
4	H	0.120
5	H	0.200
6	H	0.188
7	H	0.188

	x	y	z	Total
	-2.966	-0.311	0.000	2.982
CHELPG
AIM
ESP

	x	y	z
x	5.131	0.167	0.000
y	0.167	4.126	0.000
z	0.000	0.000	3.045

<r²>	47.009
(<r²>)^1/2	6.856

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)