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	hartrees
Energy at 0K	-153.892225
Energy at 298.15K	-153.896143
HF Energy	-153.892225
Nuclear repulsion energy	69.741319

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'	3140	3031	10.15	51.13	0.69	0.82
2	A'	3025	2921	2.15	167.30	0.01	0.02
3	A'	2875	2776	128.06	158.88	0.33	0.49
4	A'	1810	1747	188.00	10.15	0.60	0.75
5	A'	1465	1414	22.38	14.68	0.62	0.76
6	A'	1433	1383	9.49	5.55	0.53	0.69
7	A'	1384	1337	27.98	4.45	0.74	0.85
8	A'	1132	1093	25.96	2.65	0.31	0.48
9	A'	886	856	10.15	5.69	0.38	0.55
10	A'	514	496	12.98	1.59	0.47	0.64
11	A"	3079	2972	7.83	65.94	0.75	0.86
12	A"	1473	1422	12.29	8.75	0.75	0.86
13	A"	1140	1100	0.36	1.13	0.75	0.86
14	A"	780	753	0.70	6.41	0.75	0.86
15	A"	154	149	0.75	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.931	-0.718	0.000
O3	1.203	0.386	0.000
H4	-0.496	1.455	0.000
H5	-0.374	-1.653	0.000
H6	-1.583	-0.670	0.878
H7	-1.583	-0.670	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5021	1.2055	1.1110	2.1465	2.1343	2.1343
C2	1.5021		2.4032	2.2159	1.0888	1.0945	1.0945
O3	1.2055	2.4032		2.0073	2.5777	3.1065	3.1065
H4	1.1110	2.2159	2.0073		3.1102	2.5428	2.5428
H5	2.1465	1.0888	2.5777	3.1102		1.7891	1.7891
H6	2.1343	1.0945	3.1065	2.5428	1.7891		1.7556
H7	2.1343	1.0945	3.1065	2.5428	1.7891	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.869	C1	C2	H6	109.557
C1	C2	H7	109.557	C2	C1	O3	124.774
C2	C1	H4	115.166	O3	C1	H4	120.060
H5	C2	H6	110.060	H5	C2	H7	110.060
H6	C2	H7	106.644

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYP/TZVP

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	0.133
2	C	-0.306
3	O	-0.277
4	H	0.057
5	H	0.136
6	H	0.129
7	H	0.129

	x	y	z	Total
	-2.848	-0.324	0.000	2.867
CHELPG
AIM
ESP

	x	y	z
x	5.040	0.119	0.000
y	0.119	4.119	0.000
z	0.000	0.000	3.087

<r²>	47.007
(<r²>)^1/2	6.856

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)