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	hartrees
Energy at 0K	-153.798815
Energy at 298.15K	-153.802668
HF Energy	-153.798815
Nuclear repulsion energy	68.882616

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'	3065	3060	10.77	48.40	0.69	0.82
2	A'	2946	2941	2.84	207.46	0.01	0.02
3	A'	2775	2770	140.50	198.56	0.31	0.47
4	A'	1715	1712	180.51	13.36	0.58	0.74
5	A'	1390	1387	21.70	12.01	0.52	0.69
6	A'	1367	1365	7.29	2.84	0.43	0.60
7	A'	1310	1307	26.64	3.43	0.74	0.85
8	A'	1084	1082	23.76	2.95	0.19	0.32
9	A'	855	853	10.31	6.87	0.43	0.60
10	A'	490	489	11.55	1.39	0.32	0.48
11	A"	3002	2996	7.21	67.58	0.75	0.86
12	A"	1399	1397	9.35	4.40	0.75	0.86
13	A"	1078	1076	0.00	1.81	0.75	0.86
14	A"	738	736	1.21	4.15	0.75	0.86
15	A"	155	155	0.88	1.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.945	-0.720	0.000
O3	1.221	0.382	0.000
H4	-0.498	1.475	0.000
H5	-0.388	-1.672	0.000
H6	-1.607	-0.662	0.888
H7	-1.607	-0.662	-0.888

	C1	C2	O3	H4	H5	H6	H7
C1		1.5151	1.2240	1.1272	2.1711	2.1536	2.1536
C2	1.5151		2.4308	2.2404	1.1029	1.1088	1.1088
O3	1.2240	2.4308		2.0374	2.6097	3.1426	3.1426
H4	1.1272	2.2404	2.0374		3.1492	2.5661	2.5661
H5	2.1711	1.1029	2.6097	3.1492		1.8147	1.8147
H6	2.1536	1.1088	3.1426	2.5661	1.8147		1.7758
H7	2.1536	1.1088	3.1426	2.5661	1.8147	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.071	C1	C2	H6	109.345
C1	C2	H7	109.345	C2	C1	O3	124.765
C2	C1	H4	115.178	O3	C1	H4	120.057
H5	C2	H6	110.275	H5	C2	H7	110.275
H6	C2	H7	106.413

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: BLYP/aug-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	0.780
2	C	0.770
3	O	-0.404
4	H	-0.353
5	H	-0.306
6	H	-0.244
7	H	-0.244

	x	y	z	Total
	-2.799	-0.351	0.000	2.821
CHELPG
AIM
ESP

	x	y	z
x	5.898	0.248	0.000
y	0.248	5.064	0.000
z	0.000	0.000	3.741

<r²>	48.025
(<r²>)^1/2	6.930

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)