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	hartrees
Energy at 0K	-153.767000
Energy at 298.15K	-153.770928
HF Energy	-153.767000
Nuclear repulsion energy	69.896914

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'	3191	3039	5.62	48.90	0.73	0.84
2	A'	3065	2919	1.09	119.64	0.01	0.02
3	A'	2934	2794	114.75	116.17	0.34	0.51
4	A'	1897	1807	169.59	7.77	0.48	0.65
5	A'	1464	1394	16.00	20.20	0.68	0.81
6	A'	1436	1368	13.84	6.10	0.60	0.75
7	A'	1374	1308	19.75	4.04	0.75	0.86
8	A'	1131	1078	25.23	3.56	0.39	0.56
9	A'	899	856	6.08	6.23	0.35	0.51
10	A'	506	482	14.12	0.92	0.38	0.55
11	A"	3138	2989	4.46	65.05	0.75	0.86
12	A"	1474	1404	8.31	12.30	0.75	0.86
13	A"	1146	1091	0.78	1.41	0.75	0.86
14	A"	771	735	0.85	5.69	0.75	0.86
15	A"	167	159	0.67	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.927	-0.721	0.000
O3	1.196	0.388	0.000
H4	-0.504	1.454	0.000
H5	-0.353	-1.647	0.000
H6	-1.577	-0.679	0.879
H7	-1.577	-0.679	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5041	1.1988	1.1113	2.1396	2.1364	2.1364
C2	1.5041		2.3954	2.2158	1.0894	1.0943	1.0943
O3	1.1988	2.3954		2.0070	2.5572	3.0987	3.0987
H4	1.1113	2.2158	2.0070		3.1045	2.5440	2.5440
H5	2.1396	1.0894	2.5572	3.1045		1.7915	1.7915
H6	2.1364	1.0943	3.0987	2.5440	1.7915		1.7584
H7	2.1364	1.0943	3.0987	2.5440	1.7915	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.149	C1	C2	H6	109.602
C1	C2	H7	109.602	C2	C1	O3	124.418
C2	C1	H4	114.991	O3	C1	H4	120.592
H5	C2	H6	110.254	H5	C2	H7	110.254
H6	C2	H7	106.923

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: M06-2X/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	0.196
2	C	-0.499
3	O	-0.267
4	H	0.091
5	H	0.163
6	H	0.158
7	H	0.158

	x	y	z	Total
	-2.580	-0.291	0.000	2.597
CHELPG
AIM
ESP

	x	y	z
x	4.415	0.138	0.000
y	0.138	3.866	0.000
z	0.000	0.000	2.836

<r²>	46.455
(<r²>)^1/2	6.816

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)