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	hartrees
Energy at 0K	-153.664362
Energy at 298.15K	-153.668217
HF Energy	-153.664362
Nuclear repulsion energy	69.095369

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'	3095	3076	7.88	46.92	0.71	0.83
2	A'	2962	2944	1.67	209.35	0.01	0.01
3	A'	2788	2771	137.86	195.58	0.30	0.46
4	A'	1744	1734	182.47	13.54	0.56	0.71
5	A'	1378	1369	20.81	12.65	0.49	0.66
6	A'	1360	1351	9.84	1.69	0.50	0.67
7	A'	1295	1288	32.91	3.35	0.74	0.85
8	A'	1087	1080	22.59	3.27	0.22	0.36
9	A'	866	861	7.70	5.77	0.45	0.62
10	A'	488	485	11.54	1.26	0.31	0.48
11	A"	3032	3013	4.09	65.22	0.75	0.86
12	A"	1386	1377	10.65	4.17	0.75	0.86
13	A"	1073	1066	0.03	1.91	0.75	0.86
14	A"	731	727	1.71	3.96	0.75	0.86
15	A"	159	158	0.64	1.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.942	-0.713	0.000
O3	1.218	0.377	0.000
H4	-0.497	1.474	0.000
H5	-0.389	-1.668	0.000
H6	-1.605	-0.651	0.887
H7	-1.605	-0.651	-0.887

	C1	C2	O3	H4	H5	H6	H7
C1		1.5050	1.2213	1.1287	2.1633	2.1442	2.1442
C2	1.5050		2.4199	2.2318	1.1029	1.1089	1.1089
O3	1.2213	2.4199		2.0364	2.6007	3.1329	3.1329
H4	1.1287	2.2318	2.0364		3.1432	2.5549	2.5549
H5	2.1633	1.1029	2.6007	3.1432		1.8162	1.8162
H6	2.1442	1.1089	3.1329	2.5549	1.8162		1.7730
H7	2.1442	1.1089	3.1329	2.5549	1.8162	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.162	C1	C2	H6	109.294
C1	C2	H7	109.294	C2	C1	O3	124.821
C2	C1	H4	115.115	O3	C1	H4	120.064
H5	C2	H6	110.400	H5	C2	H7	110.400
H6	C2	H7	106.157

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/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	0.695
2	C	0.384
3	O	-0.447
4	H	-0.228
5	H	-0.183
6	H	-0.110
7	H	-0.110

	x	y	z	Total
	-2.784	-0.366	0.000	2.808
CHELPG
AIM
ESP

	x	y	z
x	5.845	0.241	0.000
y	0.241	5.019	0.000
z	0.000	0.000	3.706

<r²>	47.629
(<r²>)^1/2	6.901

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)