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	hartrees
Energy at 0K	-153.800184
Energy at 298.15K	-153.804107
HF Energy	-153.800184
Nuclear repulsion energy	69.648128

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'	3176	3176	9.26	41.97	0.71	0.83
2	A'	3044	3044	2.53	188.26	0.01	0.01
3	A'	2914	2914	113.09	152.83	0.29	0.44
4	A'	1841	1841	201.25	12.27	0.45	0.62
5	A'	1439	1439	22.39	10.21	0.50	0.67
6	A'	1420	1420	11.56	1.84	0.30	0.47
7	A'	1363	1363	24.60	1.86	0.75	0.86
8	A'	1131	1131	22.79	3.04	0.19	0.32
9	A'	900	900	6.45	5.44	0.30	0.46
10	A'	510	510	14.26	1.32	0.28	0.43
11	A"	3120	3120	7.06	57.82	0.75	0.86
12	A"	1449	1449	10.84	3.60	0.75	0.86
13	A"	1132	1132	0.09	1.04	0.75	0.86
14	A"	771	771	1.61	2.80	0.75	0.86
15	A"	158	158	1.36	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.933	-0.715	0.000
O3	1.205	0.380	0.000
H4	-0.491	1.463	0.000
H5	-0.374	-1.656	0.000
H6	-1.587	-0.659	0.883
H7	-1.587	-0.659	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5014	1.2074	1.1157	2.1498	2.1332	2.1332
C2	1.5014		2.4018	2.2224	1.0947	1.1001	1.1001
O3	1.2074	2.4018		2.0122	2.5758	3.1062	3.1062
H4	1.1157	2.2224	2.0122		3.1211	2.5457	2.5457
H5	2.1498	1.0947	2.5758	3.1211		1.8018	1.8018
H6	2.1332	1.1001	3.1062	2.5457	1.8018		1.7663
H7	2.1332	1.1001	3.1062	2.5457	1.8018	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.832	C1	C2	H6	109.199
C1	C2	H7	109.199	C2	C1	O3	124.563
C2	C1	H4	115.458	O3	C1	H4	119.979
H5	C2	H6	110.355	H5	C2	H7	110.355
H6	C2	H7	106.805

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: wB97X-D/daug-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	0.568
2	C	0.979
3	O	-0.537
4	H	-0.493
5	H	-0.287
6	H	-0.115
7	H	-0.115

	x	y	z	Total
	-2.919	-0.308	0.000	2.936
CHELPG
AIM
ESP

	x	y	z
x	5.371	0.194	0.000
y	0.194	4.624	0.000
z	0.000	0.000	3.604

<r²>	46.918
(<r²>)^1/2	6.850

All results from a given calculation for CH3CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)