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	hartrees
Energy at 0K	-153.051258
Energy at 298.15K	-153.055127
HF Energy	-153.051258
Nuclear repulsion energy	69.918666

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'	3088	3058	5.24	56.38	0.73	0.84
2	A'	2962	2934	0.34	150.96	0.01	0.02
3	A'	2763	2737	154.17	184.89	0.33	0.49
4	A'	1823	1806	175.02	9.74	0.71	0.83
5	A'	1401	1388	28.11	20.78	0.61	0.75
6	A'	1376	1363	14.87	6.82	0.69	0.82
7	A'	1314	1302	56.52	5.90	0.74	0.85
8	A'	1106	1095	22.09	1.47	0.35	0.51
9	A'	881	873	5.59	4.92	0.59	0.75
10	A'	495	490	12.11	1.39	0.48	0.65
11	A"	3031	3002	1.72	73.90	0.75	0.86
12	A"	1407	1393	18.29	10.60	0.75	0.86
13	A"	1090	1080	1.34	2.14	0.75	0.86
14	A"	739	732	2.42	6.73	0.75	0.86
15	A"	161	159	0.01	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	-0.926	-0.704	0.000
O3	1.200	0.375	0.000
H4	-0.503	1.463	0.000
H5	-0.364	-1.648	0.000
H6	-1.590	-0.658	0.881
H7	-1.590	-0.658	-0.881

	C1	C2	O3	H4	H5	H6	H7
C1		1.4836	1.2030	1.1275	2.1337	2.1312	2.1312
C2	1.4836		2.3850	2.2087	1.0986	1.1041	1.1041
O3	1.2030	2.3850		2.0216	2.5573	3.1031	3.1031
H4	1.1275	2.2087	2.0216		3.1146	2.5414	2.5414
H5	2.1337	1.0986	2.5573	3.1146		1.8053	1.8053
H6	2.1312	1.1041	3.1031	2.5414	1.8053		1.7628
H7	2.1312	1.1041	3.1031	2.5414	1.8053	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.560	C1	C2	H6	110.031
C1	C2	H7	110.031	C2	C1	O3	124.855
C2	C1	H4	114.854	O3	C1	H4	120.291
H5	C2	H6	110.090	H5	C2	H7	110.090
H6	C2	H7	105.940

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: SVWN/6-311G*

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	0.063
2	C	-0.782
3	O	-0.239
4	H	0.164
5	H	0.265
6	H	0.265
7	H	0.265

	x	y	z	Total
	-2.646	-0.354	0.000	2.669
CHELPG
AIM
ESP

	x	y	z
x	4.805	0.130	0.000
y	0.130	4.194	0.000
z	0.000	0.000	2.870

<r²>	46.582
(<r²>)^1/2	6.825

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: SVWN/6-311G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)