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	hartrees
Energy at 0K	-153.799541
Energy at 298.15K	-153.803467
HF Energy	-153.799541
Nuclear repulsion energy	69.636447

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'	3177	3042	9.02	42.48	0.71	0.83
2	A'	3046	2916	2.51	186.58	0.01	0.01
3	A'	2917	2792	112.80	150.57	0.29	0.44
4	A'	1841	1762	199.87	12.08	0.50	0.67
5	A'	1438	1376	22.51	10.18	0.51	0.67
6	A'	1420	1359	11.73	1.90	0.28	0.44
7	A'	1364	1306	24.27	1.88	0.75	0.86
8	A'	1131	1083	22.82	2.90	0.18	0.31
9	A'	901	862	6.53	5.44	0.30	0.46
10	A'	510	488	14.64	1.27	0.31	0.47
11	A"	3121	2988	6.85	57.83	0.75	0.86
12	A"	1448	1386	10.63	3.67	0.75	0.86
13	A"	1131	1083	0.10	1.11	0.75	0.86
14	A"	772	739	1.63	2.72	0.75	0.86
15	A"	160	154	1.39	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.934	-0.715	0.000
O3	1.205	0.379	0.000
H4	-0.490	1.464	0.000
H5	-0.373	-1.656	0.000
H6	-1.587	-0.659	0.884
H7	-1.587	-0.659	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5014	1.2077	1.1162	2.1497	2.1337	2.1337
C2	1.5014		2.4020	2.2232	1.0952	1.1003	1.1003
O3	1.2077	2.4020		2.0125	2.5754	3.1068	3.1068
H4	1.1162	2.2232	2.0125		3.1220	2.5472	2.5472
H5	2.1497	1.0952	2.5754	3.1220		1.8022	1.8022
H6	2.1337	1.1003	3.1068	2.5472	1.8022		1.7670
H7	2.1337	1.1003	3.1068	2.5472	1.8022	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.794	C1	C2	H6	109.227
C1	C2	H7	109.227	C2	C1	O3	124.559
C2	C1	H4	115.497	O3	C1	H4	119.944
H5	C2	H6	110.338	H5	C2	H7	110.338
H6	C2	H7	106.824

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: wB97X-D/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	0.614
2	C	0.268
3	O	-0.450
4	H	-0.170
5	H	-0.133
6	H	-0.065
7	H	-0.065

	x	y	z	Total
	-2.934	-0.308	0.000	2.950
CHELPG
AIM
ESP

	x	y	z
x	5.356	0.193	0.000
y	0.193	4.558	0.000
z	0.000	0.000	3.540

<r²>	46.929
(<r²>)^1/2	6.851

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)