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	hartrees
Energy at 0K	-153.892329
Energy at 298.15K	-153.896232
HF Energy	-153.892329
Nuclear repulsion energy	69.622102

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'	3143	3029	12.00	51.73	0.69	0.82
2	A'	3023	2913	2.80	169.78	0.01	0.02
3	A'	2873	2769	135.56	163.62	0.34	0.51
4	A'	1795	1729	180.72	9.92	0.56	0.72
5	A'	1475	1421	21.87	15.13	0.62	0.77
6	A'	1433	1381	9.97	6.18	0.54	0.70
7	A'	1385	1334	22.94	4.79	0.73	0.85
8	A'	1132	1090	25.84	2.91	0.32	0.49
9	A'	882	850	10.18	5.96	0.38	0.55
10	A'	502	484	12.26	1.58	0.50	0.66
11	A"	3080	2968	9.53	67.27	0.75	0.86
12	A"	1484	1430	11.06	8.87	0.75	0.86
13	A"	1136	1095	0.16	1.15	0.75	0.86
14	A"	771	743	0.78	6.57	0.75	0.86
15	A"	153	147	0.64	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.935	-0.716	0.000
O3	1.207	0.382	0.000
H4	-0.493	1.458	0.000
H5	-0.379	-1.653	0.000
H6	-1.587	-0.665	0.879
H7	-1.587	-0.665	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5035	1.2094	1.1116	2.1480	2.1349	2.1349
C2	1.5035		2.4069	2.2184	1.0894	1.0956	1.0956
O3	1.2094	2.4069		2.0114	2.5799	3.1101	3.1101
H4	1.1116	2.2184	2.0114		3.1128	2.5441	2.5441
H5	2.1480	1.0894	2.5799	3.1128		1.7915	1.7915
H6	2.1349	1.0956	3.1101	2.5441	1.7915		1.7578
H7	2.1349	1.0956	3.1101	2.5441	1.7915	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.857	C1	C2	H6	109.450
C1	C2	H7	109.450	C2	C1	O3	124.694
C2	C1	H4	115.232	O3	C1	H4	120.074
H5	C2	H6	110.154	H5	C2	H7	110.154
H6	C2	H7	106.683

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: TPSSh/TZVP

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	0.120
2	C	-0.263
3	O	-0.272
4	H	0.049
5	H	0.127
6	H	0.119
7	H	0.119

	x	y	z	Total
	-2.807	-0.323	0.000	2.825
CHELPG
AIM
ESP

	x	y	z
x	5.056	0.134	0.000
y	0.134	4.121	0.000
z	0.000	0.000	3.052

<r²>	46.981
(<r²>)^1/2	6.854

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)