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	hartrees
Energy at 0K	-153.681953
Energy at 298.15K	-153.685888
HF Energy	-153.529621
Nuclear repulsion energy	69.385572

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'	3184	3050	7.84	55.62	0.73	0.84
2	A'	3056	2927	2.61	144.17	0.01	0.02
3	A'	2900	2778	144.98	161.42	0.32	0.49
4	A'	1814	1737	150.16	7.09	0.71	0.83
5	A'	1448	1387	18.33	19.93	0.66	0.80
6	A'	1422	1362	11.98	7.30	0.55	0.71
7	A'	1370	1312	17.87	4.60	0.75	0.86
8	A'	1131	1083	23.25	2.63	0.27	0.42
9	A'	898	860	6.52	6.08	0.41	0.58
10	A'	504	483	13.10	1.46	0.49	0.66
11	A"	3131	2998	7.18	73.35	0.75	0.86
12	A"	1462	1400	9.51	12.19	0.75	0.86
13	A"	1131	1083	0.69	1.61	0.75	0.86
14	A"	777	744	0.54	5.59	0.75	0.86
15	A"	171	163	0.26	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.936	-0.718	0.000
O3	1.210	0.384	0.000
H4	-0.509	1.461	0.000
H5	-0.368	-1.658	0.000
H6	-1.592	-0.670	0.885
H7	-1.592	-0.670	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5068	1.2122	1.1211	2.1518	2.1449	2.1449
C2	1.5068		2.4124	2.2211	1.0978	1.1026	1.1026
O3	1.2122	2.4124		2.0283	2.5803	3.1214	3.1214
H4	1.1211	2.2211	2.0283		3.1222	2.5496	2.5496
H5	2.1518	1.0978	2.5803	3.1222		1.8043	1.8043
H6	2.1449	1.1026	3.1214	2.5496	1.8043		1.7706
H7	2.1449	1.1026	3.1214	2.5496	1.8043	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.430	C1	C2	H6	109.592
C1	C2	H7	109.592	C2	C1	O3	124.700
C2	C1	H4	114.596	O3	C1	H4	120.705
H5	C2	H6	110.168	H5	C2	H7	110.168
H6	C2	H7	106.821

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/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	0.113
2	C	-0.068
3	O	-0.193
4	H	-0.009
5	H	0.050
6	H	0.053
7	H	0.053

	x	y	z	Total
	-2.475	-0.274	0.000	2.490
CHELPG
AIM
ESP

	x	y	z
x	4.477	0.107	-0.002
y	0.107	3.873	-0.000
z	-0.002	-0.000	2.698

<r²>	47.109
(<r²>)^1/2	6.864

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)