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	hartrees
Energy at 0K	-153.645053
Energy at 298.15K	-153.648900
HF Energy	-153.645053
Nuclear repulsion energy	69.114652

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'	3108	3066	7.85	52.71	0.72	0.84
2	A'	2977	2937	1.34	131.45	0.01	0.02
3	A'	2790	2752	147.95	137.33	0.34	0.50
4	A'	1784	1759	144.39	6.98	0.51	0.68
5	A'	1422	1402	16.72	24.97	0.67	0.80
6	A'	1390	1371	10.52	8.25	0.68	0.81
7	A'	1329	1310	26.38	8.79	0.72	0.84
8	A'	1094	1079	24.46	3.14	0.42	0.59
9	A'	866	854	8.91	5.75	0.43	0.61
10	A'	489	482	10.76	1.17	0.52	0.68
11	A"	3046	3004	5.27	71.80	0.75	0.86
12	A"	1433	1414	10.05	15.00	0.75	0.86
13	A"	1093	1078	1.33	1.39	0.75	0.86
14	A"	742	732	1.44	7.96	0.75	0.86
15	A"	153	151	0.03	1.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.941	-0.717	0.000
O3	1.217	0.381	0.000
H4	-0.509	1.467	0.000
H5	-0.378	-1.660	0.000
H6	-1.602	-0.668	0.884
H7	-1.602	-0.668	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5095	1.2202	1.1254	2.1569	2.1510	2.1510
C2	1.5095		2.4218	2.2260	1.0988	1.1046	1.1046
O3	1.2202	2.4218		2.0396	2.5908	3.1352	3.1352
H4	1.1254	2.2260	2.0396		3.1299	2.5560	2.5560
H5	2.1569	1.0988	2.5908	3.1299		1.8065	1.8065
H6	2.1510	1.1046	3.1352	2.5560	1.8065		1.7681
H7	2.1510	1.1046	3.1352	2.5560	1.8065	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.587	C1	C2	H6	109.773
C1	C2	H7	109.773	C2	C1	O3	124.714
C2	C1	H4	114.525	O3	C1	H4	120.761
H5	C2	H6	110.143	H5	C2	H7	110.143
H6	C2	H7	106.332

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/6-31G**

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	0.259
2	C	-0.434
3	O	-0.352
4	H	0.071
5	H	0.155
6	H	0.150
7	H	0.150

	x	y	z	Total
	-2.524	-0.357	0.000	2.549
CHELPG
AIM
ESP

	x	y	z
x	4.573	0.154	0.000
y	0.154	3.858	0.000
z	0.000	0.000	2.659

<r²>	47.198
(<r²>)^1/2	6.870

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)