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	hartrees
Energy at 0K	-152.923401
Energy at 298.15K	-152.927287
HF Energy	-152.923401
Nuclear repulsion energy	68.328888

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'	3080	3063	12.59	49.31	0.68	0.81
2	A'	2964	2948	1.80	112.01	0.02	0.03
3	A'	2767	2752	156.82	121.40	0.35	0.52
4	A'	1681	1672	82.57	2.41	0.42	0.59
5	A'	1484	1476	22.48	26.72	0.71	0.83
6	A'	1414	1406	2.91	13.84	0.70	0.83
7	A'	1385	1377	32.41	10.19	0.71	0.83
8	A'	1097	1091	25.91	3.68	0.55	0.71
9	A'	839	835	16.61	5.38	0.34	0.50
10	A'	476	473	8.38	1.44	0.56	0.72
11	A"	3010	2993	8.27	68.55	0.75	0.86
12	A"	1504	1496	11.85	19.42	0.75	0.86
13	A"	1124	1117	1.27	1.07	0.75	0.86
14	A"	789	785	2.93	8.07	0.75	0.86
15	A"	166	166	0.01	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.464	0.000
C2	-0.959	-0.726	0.000
O3	1.239	0.393	0.000
H4	-0.537	1.447	0.000
H5	-0.394	-1.668	0.000
H6	-1.614	-0.675	0.889
H7	-1.614	-0.675	-0.889

	C1	C2	O3	H4	H5	H6	H7
C1		1.5285	1.2409	1.1203	2.1686	2.1660	2.1660
C2	1.5285		2.4659	2.2140	1.0987	1.1056	1.1056
O3	1.2409	2.4659		2.0657	2.6290	3.1726	3.1726
H4	1.1203	2.2140	2.0657		3.1190	2.5401	2.5401
H5	2.1686	1.0987	2.6290	3.1190		1.8074	1.8074
H6	2.1660	1.1056	3.1726	2.5401	1.8074		1.7786
H7	2.1660	1.1056	3.1726	2.5401	1.8074	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.196	C1	C2	H6	109.587
C1	C2	H7	109.587	C2	C1	O3	125.532
C2	C1	H4	112.497	O3	C1	H4	121.971
H5	C2	H6	110.157	H5	C2	H7	110.157
H6	C2	H7	107.103

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: BLYP/3-21G

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	0.230
2	C	-0.612
3	O	-0.373
4	H	0.134
5	H	0.209
6	H	0.206
7	H	0.206

	x	y	z	Total
	-2.354	-0.334	0.000	2.378
CHELPG
AIM
ESP

	x	y	z
x	4.201	0.137	0.000
y	0.137	3.470	0.000
z	0.000	0.000	2.309

<r²>	48.230
(<r²>)^1/2	6.945

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)