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	hartrees
Energy at 0K	-153.849703
Energy at 298.15K	-153.853616
HF Energy	-153.849703
Nuclear repulsion energy	70.013640

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'	3169	3169	7.16	42.32	0.69	0.82
2	A'	3048	3048	1.67	188.67	0.01	0.01
3	A'	2897	2897	114.09	160.82	0.29	0.44
4	A'	1841	1841	198.20	12.70	0.48	0.64
5	A'	1458	1458	22.99	9.44	0.52	0.69
6	A'	1425	1425	10.68	2.85	0.33	0.50
7	A'	1376	1376	27.78	2.25	0.73	0.85
8	A'	1136	1136	24.90	2.63	0.19	0.31
9	A'	897	897	8.03	5.31	0.32	0.49
10	A'	510	510	13.48	1.29	0.29	0.46
11	A"	3110	3110	4.48	58.14	0.75	0.86
12	A"	1468	1468	10.76	3.66	0.75	0.86
13	A"	1139	1139	0.17	1.18	0.75	0.86
14	A"	773	773	1.64	2.92	0.75	0.86
15	A"	158	158	1.12	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.458	0.000
C2	-0.927	-0.715	0.000
O3	1.198	0.383	0.000
H4	-0.496	1.451	0.000
H5	-0.373	-1.650	0.000
H6	-1.578	-0.662	0.875
H7	-1.578	-0.662	-0.875

	C1	C2	O3	H4	H5	H6	H7
C1		1.4945	1.2005	1.1098	2.1402	2.1240	2.1240
C2	1.4945		2.3918	2.2080	1.0868	1.0924	1.0924
O3	1.2005	2.3918		2.0022	2.5692	3.0931	3.0931
H4	1.1098	2.2080	2.0022		3.1029	2.5305	2.5305
H5	2.1402	1.0868	2.5692	3.1029		1.7872	1.7872
H6	2.1240	1.0924	3.0931	2.5305	1.7872		1.7510
H7	2.1240	1.0924	3.0931	2.5305	1.7872	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.032	C1	C2	H6	109.393
C1	C2	H7	109.393	C2	C1	O3	124.761
C2	C1	H4	115.154	O3	C1	H4	120.085
H5	C2	H6	110.193	H5	C2	H7	110.193
H6	C2	H7	106.529

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: mPW1PW91/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	0.267
2	C	-0.575
3	O	-1.106
4	H	0.490
5	H	0.313
6	H	0.306
7	H	0.306

	x	y	z	Total
	-2.853	-0.338	0.000	2.873
CHELPG
AIM
ESP

	x	y	z
x	5.333	0.217	0.000
y	0.217	4.609	0.000
z	0.000	0.000	3.540

<r²>	46.559
(<r²>)^1/2	6.823

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)