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	hartrees
Energy at 0K	-153.821036
Energy at 298.15K	-153.824957
HF Energy	-153.821036
Nuclear repulsion energy	70.012774

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'	3179	3179	5.17	38.97	0.70	0.82
2	A'	3063	3063	1.26	180.89	0.01	0.01
3	A'	2944	2944	93.88	139.61	0.28	0.44
4	A'	1866	1866	203.87	12.13	0.44	0.61
5	A'	1466	1466	21.65	8.90	0.55	0.71
6	A'	1430	1430	12.82	3.42	0.30	0.46
7	A'	1380	1380	21.99	1.70	0.75	0.86
8	A'	1138	1138	25.09	3.00	0.20	0.33
9	A'	901	901	6.70	5.79	0.27	0.43
10	A'	513	513	14.90	1.39	0.31	0.47
11	A"	3125	3125	3.35	53.51	0.75	0.86
12	A"	1474	1474	9.97	3.71	0.75	0.86
13	A"	1145	1145	0.14	0.98	0.75	0.86
14	A"	775	775	1.55	2.57	0.75	0.86
15	A"	158	158	1.58	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.928	-0.715	0.000
O3	1.197	0.380	0.000
H4	-0.488	1.455	0.000
H5	-0.366	-1.645	0.000
H6	-1.576	-0.664	0.877
H7	-1.576	-0.664	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.4988	1.1998	1.1071	2.1378	2.1261	2.1261
C2	1.4988		2.3910	2.2147	1.0863	1.0914	1.0914
O3	1.1998	2.3910		1.9988	2.5581	3.0904	3.0904
H4	1.1071	2.2147	1.9988		3.1024	2.5388	2.5388
H5	2.1378	1.0863	2.5581	3.1024		1.7872	1.7872
H6	2.1261	1.0914	3.0904	2.5388	1.7872		1.7536
H7	2.1261	1.0914	3.0904	2.5388	1.7872	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.565	C1	C2	H6	109.332
C1	C2	H7	109.332	C2	C1	O3	124.384
C2	C1	H4	115.581	O3	C1	H4	120.034
H5	C2	H6	110.312	H5	C2	H7	110.312
H6	C2	H7	106.910

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: M06-2X/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	0.058
2	C	-1.008
3	O	-1.184
4	H	0.667
5	H	0.543
6	H	0.462
7	H	0.462

	x	y	z	Total
	-2.897	-0.288	0.000	2.912
CHELPG
AIM
ESP

	x	y	z
x	5.211	0.209	0.000
y	0.209	4.495	0.000
z	0.000	0.000	3.500

<r²>	46.613
(<r²>)^1/2	6.827

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)