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	hartrees
Energy at 0K	-153.786416
Energy at 298.15K	-153.790286
HF Energy	-153.786416
Nuclear repulsion energy	69.062317

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'	3071	3054	11.66	50.31	0.70	0.82
2	A'	2952	2936	2.42	124.78	0.01	0.03
3	A'	2751	2736	146.68	129.93	0.34	0.51
4	A'	1762	1752	142.78	6.92	0.45	0.62
5	A'	1423	1415	14.63	21.58	0.67	0.80
6	A'	1392	1384	8.74	7.89	0.67	0.80
7	A'	1331	1324	18.03	7.84	0.69	0.82
8	A'	1090	1084	24.22	3.17	0.42	0.59
9	A'	850	846	11.47	5.94	0.37	0.54
10	A'	486	484	10.37	1.13	0.45	0.62
11	A"	3005	2988	8.31	68.22	0.75	0.86
12	A"	1434	1426	6.31	12.86	0.75	0.86
13	A"	1099	1093	0.85	1.55	0.75	0.86
14	A"	749	745	0.56	6.15	0.75	0.86
15	A"	166	165	0.18	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.937	-0.732	0.000
O3	1.214	0.399	0.000
H4	-0.526	1.458	0.000
H5	-0.370	-1.672	0.000
H6	-1.597	-0.685	0.884
H7	-1.597	-0.685	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5188	1.2155	1.1247	2.1681	2.1569	2.1569
C2	1.5188		2.4295	2.2277	1.0979	1.1041	1.1041
O3	1.2155	2.4295		2.0370	2.6076	3.1396	3.1396
H4	1.1247	2.2277	2.0370		3.1340	2.5537	2.5537
H5	2.1681	1.0979	2.6076	3.1340		1.8053	1.8053
H6	2.1569	1.1041	3.1396	2.5537	1.8053		1.7675
H7	2.1569	1.1041	3.1396	2.5537	1.8053	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.875	C1	C2	H6	109.624
C1	C2	H7	109.624	C2	C1	O3	125.012
C2	C1	H4	114.022	O3	C1	H4	120.966
H5	C2	H6	110.138	H5	C2	H7	110.138
H6	C2	H7	106.338

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: BLYP/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	0.159
2	C	-0.407
3	O	-0.192
4	H	0.053
5	H	0.128
6	H	0.129
7	H	0.129

	x	y	z	Total
	-2.422	-0.372	0.000	2.451
CHELPG
AIM
ESP

	x	y	z
x	4.619	0.208	0.000
y	0.208	4.064	0.000
z	0.000	0.000	2.869

<r²>	47.409
(<r²>)^1/2	6.885

All results from a given calculation for CH3CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)