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	hartrees
Energy at 0K	-153.764539
Energy at 298.15K	-153.768464
HF Energy	-153.579060
Nuclear repulsion energy	69.808841

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	7.86	41.76	0.70	0.82
2	A'	3046	3046	2.43	173.07	0.01	0.01
3	A'	2912	2912	111.84	154.30	0.30	0.46
4	A'	1790	1790	170.76	11.26	0.47	0.64
5	A'	1476	1476	23.38	9.34	0.56	0.72
6	A'	1429	1429	10.08	4.48	0.31	0.47
7	A'	1392	1392	21.43	1.96	0.75	0.86
8	A'	1139	1139	24.45	2.76	0.17	0.29
9	A'	895	895	8.41	5.83	0.32	0.49
10	A'	510	510	13.35	1.47	0.31	0.47
11	A"	3107	3107	6.20	58.08	0.75	0.86
12	A"	1486	1486	9.97	3.85	0.75	0.86
13	A"	1140	1140	0.07	1.29	0.75	0.86
14	A"	779	779	1.20	2.89	0.75	0.86
15	A"	158	158	1.43	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.934	-0.713	0.000
O3	1.204	0.379	0.000
H4	-0.488	1.455	0.000
H5	-0.380	-1.647	0.000
H6	-1.583	-0.660	0.876
H7	-1.583	-0.660	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4997	1.2071	1.1073	2.1421	2.1279	2.1279
C2	1.4997		2.4004	2.2131	1.0859	1.0914	1.0914
O3	1.2071	2.4004		2.0053	2.5721	3.1004	3.1004
H4	1.1073	2.2131	2.0053		3.1040	2.5374	2.5374
H5	2.1421	1.0859	2.5721	3.1040		1.7852	1.7852
H6	2.1279	1.0914	3.1004	2.5374	1.7852		1.7518
H7	2.1279	1.0914	3.1004	2.5374	1.7852	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.877	C1	C2	H6	109.407
C1	C2	H7	109.407	C2	C1	O3	124.596
C2	C1	H4	115.363	O3	C1	H4	120.041
H5	C2	H6	110.156	H5	C2	H7	110.156
H6	C2	H7	106.745

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/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	0.391
2	C	-0.423
3	O	-0.587
4	H	0.126
5	H	0.164
6	H	0.165
7	H	0.165

	x	y	z	Total
	-2.851	-0.295	0.000	2.866
CHELPG
AIM
ESP

	x	y	z
x	5.291	0.211	-0.001
y	0.211	4.474	-0.000
z	-0.001	-0.000	3.439

<r²>	46.920
(<r²>)^1/2	6.850

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)