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	hartrees
Energy at 0K	-153.724054
Energy at 298.15K	-153.727978
HF Energy	-153.724054
Nuclear repulsion energy	69.995347

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'	3164	3043	7.00	42.69	0.70	0.82
2	A'	3042	2926	1.57	191.76	0.01	0.01
3	A'	2890	2779	115.35	164.91	0.28	0.44
4	A'	1839	1769	199.00	12.72	0.50	0.67
5	A'	1452	1396	23.19	9.55	0.52	0.68
6	A'	1421	1367	10.60	2.78	0.33	0.49
7	A'	1370	1318	29.45	2.27	0.73	0.85
8	A'	1134	1090	24.69	2.68	0.18	0.31
9	A'	897	863	7.67	5.28	0.33	0.50
10	A'	509	490	13.47	1.27	0.30	0.46
11	A"	3105	2986	4.16	58.69	0.75	0.86
12	A"	1461	1405	11.03	3.69	0.75	0.86
13	A"	1136	1092	0.18	1.23	0.75	0.86
14	A"	770	741	1.66	2.91	0.75	0.86
15	A"	159	153	1.09	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.458	0.000
C2	-0.927	-0.714	0.000
O3	1.199	0.382	0.000
H4	-0.496	1.452	0.000
H5	-0.373	-1.650	0.000
H6	-1.579	-0.661	0.876
H7	-1.579	-0.661	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4937	1.2010	1.1112	2.1405	2.1242	2.1242
C2	1.4937		2.3915	2.2081	1.0880	1.0936	1.0936
O3	1.2010	2.3915		2.0041	2.5692	3.0939	3.0939
H4	1.1112	2.2081	2.0041		3.1044	2.5305	2.5305
H5	2.1405	1.0880	2.5692	3.1044		1.7894	1.7894
H6	2.1242	1.0936	3.0939	2.5305	1.7894		1.7522
H7	2.1242	1.0936	3.0939	2.5305	1.7894	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.035	C1	C2	H6	109.397
C1	C2	H7	109.397	C2	C1	O3	124.761
C2	C1	H4	115.127	O3	C1	H4	120.112
H5	C2	H6	110.213	H5	C2	H7	110.213
H6	C2	H7	106.475

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/aug-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	0.032
2	C	-0.538
3	O	-0.539
4	H	0.359
5	H	0.241
6	H	0.223
7	H	0.223

	x	y	z	Total
	-2.852	-0.340	0.000	2.872
CHELPG
AIM
ESP

	x	y	z
x	5.364	0.214	0.000
y	0.214	4.631	0.000
z	0.000	0.000	3.545

<r²>	46.602
(<r²>)^1/2	6.827

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)