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	hartrees
Energy at 0K	-153.749621
Energy at 298.15K	-153.753498
HF Energy	-153.749621
Nuclear repulsion energy	69.329691

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'	3105	3105	12.80	51.22	0.71	0.83
2	A'	2977	2977	2.98	127.54	0.01	0.02
3	A'	2773	2773	158.29	135.16	0.34	0.51
4	A'	1787	1787	153.57	7.34	0.47	0.64
5	A'	1432	1432	15.24	20.83	0.66	0.80
6	A'	1402	1402	9.51	7.20	0.65	0.79
7	A'	1338	1338	19.72	7.18	0.70	0.83
8	A'	1099	1099	25.01	2.99	0.39	0.56
9	A'	859	859	11.12	5.92	0.36	0.53
10	A'	492	492	10.78	1.10	0.43	0.60
11	A"	3041	3041	8.91	69.12	0.75	0.86
12	A"	1443	1443	6.79	12.09	0.75	0.86
13	A"	1107	1107	1.00	1.50	0.75	0.86
14	A"	751	751	0.68	5.99	0.75	0.86
15	A"	163	163	0.22	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.932	-0.730	0.000
O3	1.208	0.398	0.000
H4	-0.527	1.453	0.000
H5	-0.367	-1.667	0.000
H6	-1.590	-0.682	0.881
H7	-1.590	-0.682	-0.881

	C1	C2	O3	H4	H5	H6	H7
C1		1.5130	1.2101	1.1224	2.1605	2.1479	2.1479
C2	1.5130		2.4197	2.2202	1.0947	1.1007	1.1007
O3	1.2101	2.4197		2.0305	2.5977	3.1265	3.1265
H4	1.1224	2.2202	2.0305		3.1243	2.5430	2.5430
H5	2.1605	1.0947	2.5977	3.1243		1.8007	1.8007
H6	2.1479	1.1007	3.1265	2.5430	1.8007		1.7627
H7	2.1479	1.1007	3.1265	2.5430	1.8007	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.874	C1	C2	H6	109.521
C1	C2	H7	109.521	C2	C1	O3	125.023
C2	C1	H4	113.982	O3	C1	H4	120.996
H5	C2	H6	110.213	H5	C2	H7	110.213
H6	C2	H7	106.396

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B97D3/6-31G(2df,p)

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	0.174
2	C	-0.454
3	O	-0.229
4	H	0.069
5	H	0.148
6	H	0.146
7	H	0.146

	x	y	z	Total
	-2.476	-0.375	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	4.598	0.202	0.000
y	0.202	4.049	0.000
z	0.000	0.000	2.875

<r²>	47.028
(<r²>)^1/2	6.858

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)