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	hartrees
Energy at 0K	-153.772468
Energy at 298.15K	-153.776386
HF Energy	-153.582916
Nuclear repulsion energy	69.766815

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'	3165	3165	7.77	41.37	0.70	0.82
2	A'	3047	3047	2.47	191.05	0.01	0.01
3	A'	2913	2913	112.51	165.45	0.28	0.44
4	A'	1780	1780	169.43	11.65	0.45	0.62
5	A'	1474	1474	23.22	9.29	0.53	0.69
6	A'	1427	1427	9.61	4.50	0.29	0.45
7	A'	1391	1391	21.25	2.01	0.74	0.85
8	A'	1139	1139	23.47	2.78	0.17	0.28
9	A'	896	896	8.44	6.03	0.32	0.48
10	A'	509	509	13.15	1.50	0.29	0.45
11	A"	3108	3108	5.98	58.14	0.75	0.86
12	A"	1485	1485	9.72	3.75	0.75	0.86
13	A"	1140	1140	0.04	1.05	0.75	0.86
14	A"	780	780	1.21	3.04	0.75	0.86
15	A"	159	159	1.37	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.936	-0.711	0.000
O3	1.206	0.376	0.000
H4	-0.486	1.455	0.000
H5	-0.384	-1.646	0.000
H6	-1.584	-0.656	0.876
H7	-1.584	-0.656	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4993	1.2093	1.1067	2.1413	2.1270	2.1270
C2	1.4993		2.4020	2.2124	1.0859	1.0914	1.0914
O3	1.2093	2.4020		2.0067	2.5724	3.1016	3.1016
H4	1.1067	2.2124	2.0067		3.1029	2.5361	2.5361
H5	2.1413	1.0859	2.5724	3.1029		1.7858	1.7858
H6	2.1270	1.0914	3.1016	2.5361	1.7858		1.7523
H7	2.1270	1.0914	3.1016	2.5361	1.7858	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.833	C1	C2	H6	109.362
C1	C2	H7	109.362	C2	C1	O3	124.604
C2	C1	H4	115.368	O3	C1	H4	120.028
H5	C2	H6	110.203	H5	C2	H7	110.203
H6	C2	H7	106.787

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/daug-cc-pVTZ

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	-0.072
2	C	-0.673
3	O	-0.998
4	H	0.575
5	H	0.407
6	H	0.381
7	H	0.381

	x	y	z	Total
	-2.842	-0.289	0.000	2.857
CHELPG
AIM
ESP

	x	y	z
x	5.395	0.203	-0.001
y	0.203	4.627	-0.000
z	-0.001	-0.000	3.574

<r²>	46.950
(<r²>)^1/2	6.852

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)