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	hartrees
Energy at 0K	-153.810682
Energy at 298.15K	-153.814608
HF Energy	-153.810682
Nuclear repulsion energy	69.709360

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'	3186	3053	8.05	43.25	0.71	0.83
2	A'	3052	2925	2.01	190.85	0.01	0.01
3	A'	2919	2797	115.50	159.49	0.29	0.45
4	A'	1834	1758	196.55	12.25	0.52	0.68
5	A'	1434	1374	22.36	10.85	0.50	0.67
6	A'	1416	1357	11.17	1.84	0.33	0.50
7	A'	1356	1299	27.28	2.19	0.75	0.86
8	A'	1130	1083	22.93	2.98	0.18	0.30
9	A'	902	864	6.15	5.22	0.32	0.49
10	A'	506	485	14.04	1.21	0.32	0.48
11	A"	3126	2996	5.38	59.43	0.75	0.86
12	A"	1444	1383	10.50	3.82	0.75	0.86
13	A"	1127	1080	0.11	1.31	0.75	0.86
14	A"	767	735	1.66	2.90	0.75	0.86
15	A"	165	158	1.17	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.459	0.000
C2	-0.933	-0.712	0.000
O3	1.205	0.377	0.000
H4	-0.490	1.462	0.000
H5	-0.376	-1.654	0.000
H6	-1.587	-0.655	0.882
H7	-1.587	-0.655	-0.882

	C1	C2	O3	H4	H5	H6	H7
C1		1.4973	1.2075	1.1161	2.1459	2.1307	2.1307
C2	1.4973		2.3991	2.2185	1.0940	1.0995	1.0995
O3	1.2075	2.3991		2.0123	2.5733	3.1048	3.1048
H4	1.1161	2.2185	2.0123		3.1176	2.5426	2.5426
H5	2.1459	1.0940	2.5733	3.1176		1.8005	1.8005
H6	2.1307	1.0995	3.1048	2.5426	1.8005		1.7633
H7	2.1307	1.0995	3.1048	2.5426	1.8005	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.852	C1	C2	H6	109.313
C1	C2	H7	109.313	C2	C1	O3	124.646
C2	C1	H4	115.413	O3	C1	H4	119.941
H5	C2	H6	110.327	H5	C2	H7	110.327
H6	C2	H7	106.608

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.634
2	C	0.184
3	O	-0.491
4	H	-0.153
5	H	-0.105
6	H	-0.034
7	H	-0.034

	x	y	z	Total
	-2.894	-0.324	0.000	2.912
CHELPG
AIM
ESP

	x	y	z
x	5.380	0.210	0.000
y	0.210	4.586	0.000
z	0.000	0.000	3.510

<r²>	46.853
(<r²>)^1/2	6.845

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)