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	hartrees
Energy at 0K	-153.780852
Energy at 298.15K	-153.784722
HF Energy	-153.780852
Nuclear repulsion energy	68.836307

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'	3063	3068	11.23	60.92	0.71	0.83
2	A'	2941	2946	2.87	156.46	0.01	0.02
3	A'	2729	2733	171.56	177.91	0.33	0.50
4	A'	1751	1754	155.06	7.71	0.69	0.82
5	A'	1389	1392	16.58	23.24	0.65	0.79
6	A'	1367	1369	10.13	7.57	0.70	0.82
7	A'	1312	1314	19.42	8.35	0.73	0.84
8	A'	1082	1084	23.95	2.52	0.28	0.44
9	A'	854	855	10.21	6.02	0.46	0.63
10	A'	488	489	10.84	1.50	0.54	0.70
11	A"	2998	3003	8.54	79.84	0.75	0.86
12	A"	1401	1403	8.15	13.80	0.75	0.86
13	A"	1082	1084	0.79	2.36	0.75	0.86
14	A"	746	747	0.51	6.49	0.75	0.86
15	A"	168	168	0.02	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.940	-0.728	0.000
O3	1.218	0.394	0.000
H4	-0.526	1.470	0.000
H5	-0.372	-1.677	0.000
H6	-1.605	-0.679	0.890
H7	-1.605	-0.679	-0.890

	C1	C2	O3	H4	H5	H6	H7
C1		1.5180	1.2204	1.1347	2.1735	2.1624	2.1624
C2	1.5180		2.4325	2.2365	1.1061	1.1121	1.1121
O3	1.2204	2.4325		2.0489	2.6116	3.1492	3.1492
H4	1.1347	2.2365	2.0489		3.1508	2.5644	2.5644
H5	2.1735	1.1061	2.6116	3.1508		1.8190	1.8190
H6	2.1624	1.1121	3.1492	2.5644	1.8190		1.7791
H7	2.1624	1.1121	3.1492	2.5644	1.8190	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.864	C1	C2	H6	109.641
C1	C2	H7	109.641	C2	C1	O3	124.965
C2	C1	H4	114.160	O3	C1	H4	120.875
H5	C2	H6	110.175	H5	C2	H7	110.175
H6	C2	H7	106.238

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: BLYP/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	0.092
2	C	0.002
3	O	-0.158
4	H	-0.034
5	H	0.027
6	H	0.035
7	H	0.035

	x	y	z	Total
	-2.356	-0.355	0.000	2.382
CHELPG
AIM
ESP

	x	y	z
x	4.706	0.161	0.000
y	0.161	4.188	0.000
z	0.000	0.000	2.789

<r²>	47.698
(<r²>)^1/2	6.906

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)