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	hartrees
Energy at 0K	-153.891858
Energy at 298.15K	-153.895760
HF Energy	-153.891858
Nuclear repulsion energy	69.713733

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'	3135	3135	11.12	44.83	0.68	0.81
2	A'	3016	3016	3.16	180.32	0.01	0.02
3	A'	2865	2865	124.38	160.70	0.32	0.48
4	A'	1795	1795	186.89	11.95	0.49	0.66
5	A'	1470	1470	22.85	9.68	0.56	0.72
6	A'	1422	1422	10.63	3.75	0.38	0.55
7	A'	1380	1380	20.59	2.57	0.73	0.84
8	A'	1129	1129	25.67	2.73	0.19	0.31
9	A'	883	883	9.45	6.05	0.34	0.51
10	A'	497	497	12.98	1.34	0.32	0.48
11	A"	3071	3071	8.50	61.78	0.75	0.86
12	A"	1479	1479	9.34	3.99	0.75	0.86
13	A"	1131	1131	0.02	1.46	0.75	0.86
14	A"	765	765	1.21	3.14	0.75	0.86
15	A"	157	157	1.17	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.933	-0.717	0.000
O3	1.204	0.382	0.000
H4	-0.492	1.457	0.000
H5	-0.378	-1.653	0.000
H6	-1.585	-0.664	0.877
H7	-1.585	-0.664	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.5022	1.2071	1.1112	2.1475	2.1326	2.1326
C2	1.5022		2.4030	2.2180	1.0884	1.0946	1.0946
O3	1.2071	2.4030		2.0087	2.5778	3.1057	3.1057
H4	1.1112	2.2180	2.0087		3.1123	2.5425	2.5425
H5	2.1475	1.0884	2.5778	3.1123		1.7902	1.7902
H6	2.1326	1.0946	3.1057	2.5425	1.7902		1.7550
H7	2.1326	1.0946	3.1057	2.5425	1.7902	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.977	C1	C2	H6	109.413
C1	C2	H7	109.413	C2	C1	O3	124.625
C2	C1	H4	115.331	O3	C1	H4	120.045
H5	C2	H6	110.182	H5	C2	H7	110.182
H6	C2	H7	106.571

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.464
2	C	-0.239
3	O	-0.624
4	H	0.064
5	H	0.108
6	H	0.113
7	H	0.113

	x	y	z	Total
	-2.819	-0.330	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	5.391	0.248	0.000
y	0.248	4.598	0.000
z	0.000	0.000	3.478

<r²>	46.905
(<r²>)^1/2	6.849

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)