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	hartrees
Energy at 0K	-153.651884
Energy at 298.15K	-153.655748
HF Energy	-153.651884
Nuclear repulsion energy	69.246911

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'	3099	3067	7.61	49.34	0.72	0.84
2	A'	2969	2939	1.18	125.74	0.01	0.02
3	A'	2768	2739	141.18	131.29	0.34	0.50
4	A'	1785	1767	146.03	7.52	0.44	0.61
5	A'	1408	1394	16.09	22.07	0.66	0.79
6	A'	1383	1369	9.55	6.49	0.68	0.81
7	A'	1313	1300	25.27	7.46	0.70	0.82
8	A'	1090	1078	24.31	2.96	0.37	0.54
9	A'	861	853	9.16	5.58	0.39	0.56
10	A'	484	479	10.46	1.03	0.44	0.61
11	A"	3037	3006	4.23	66.94	0.75	0.86
12	A"	1419	1404	7.92	12.14	0.75	0.86
13	A"	1091	1080	1.04	1.71	0.75	0.86
14	A"	739	732	1.12	5.91	0.75	0.86
15	A"	166	164	0.10	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.935	-0.724	0.000
O3	1.212	0.392	0.000
H4	-0.523	1.459	0.000
H5	-0.370	-1.667	0.000
H6	-1.596	-0.675	0.883
H7	-1.596	-0.675	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5097	1.2136	1.1263	2.1600	2.1491	2.1491
C2	1.5097		2.4189	2.2217	1.0986	1.1045	1.1045
O3	1.2136	2.4189		2.0365	2.5958	3.1305	3.1305
H4	1.1263	2.2217	2.0365		3.1294	2.5468	2.5468
H5	2.1600	1.0986	2.5958	3.1294		1.8071	1.8071
H6	2.1491	1.1045	3.1305	2.5468	1.8071		1.7666
H7	2.1491	1.1045	3.1305	2.5468	1.8071	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.832	C1	C2	H6	109.620
C1	C2	H7	109.620	C2	C1	O3	124.954
C2	C1	H4	114.094	O3	C1	H4	120.951
H5	C2	H6	110.226	H5	C2	H7	110.226
H6	C2	H7	106.210

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.143
2	C	-0.480
3	O	-0.202
4	H	0.074
5	H	0.154
6	H	0.155
7	H	0.155

	x	y	z	Total
	-2.445	-0.377	0.000	2.474
CHELPG
AIM
ESP

	x	y	z
x	4.625	0.210	0.000
y	0.210	4.069	0.000
z	0.000	0.000	2.878

<r²>	47.085
(<r²>)^1/2	6.862

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)