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	hartrees
Energy at 0K	-153.724610
Energy at 298.15K	-153.728540
HF Energy	-153.563132
Nuclear repulsion energy	69.652179

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'	3168	3168	10.85	51.23	0.72	0.84
2	A'	3049	3049	2.82	144.62	0.01	0.02
3	A'	2903	2903	141.36	162.60	0.33	0.49
4	A'	1803	1803	152.50	7.56	0.72	0.84
5	A'	1476	1476	20.86	15.77	0.65	0.79
6	A'	1437	1437	11.99	7.45	0.52	0.68
7	A'	1390	1390	22.73	4.03	0.71	0.83
8	A'	1138	1138	24.51	2.34	0.30	0.46
9	A'	894	894	7.87	5.82	0.40	0.57
10	A'	510	510	13.57	1.66	0.49	0.65
11	A"	3114	3114	9.91	67.84	0.75	0.86
12	A"	1487	1487	11.23	9.57	0.75	0.86
13	A"	1142	1142	0.33	1.10	0.75	0.86
14	A"	783	783	0.59	5.63	0.75	0.86
15	A"	160	160	0.52	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.934	-0.718	0.000
O3	1.205	0.383	0.000
H4	-0.499	1.455	0.000
H5	-0.367	-1.648	0.000
H6	-1.584	-0.672	0.879
H7	-1.584	-0.672	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5059	1.2077	1.1109	2.1424	2.1378	2.1378
C2	1.5059		2.4064	2.2163	1.0890	1.0942	1.0942
O3	1.2077	2.4064		2.0135	2.5687	3.1090	3.1090
H4	1.1109	2.2163	2.0135		3.1057	2.5447	2.5447
H5	2.1424	1.0890	2.5687	3.1057		1.7901	1.7901
H6	2.1378	1.0942	3.1090	2.5447	1.7901		1.7589
H7	2.1378	1.0942	3.1090	2.5447	1.7901	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.270	C1	C2	H6	109.601
C1	C2	H7	109.601	C2	C1	O3	124.578
C2	C1	H4	114.930	O3	C1	H4	120.492
H5	C2	H6	110.161	H5	C2	H7	110.161
H6	C2	H7	106.986

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/6-311G**

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	0.153
2	C	-0.327
3	O	-0.270
4	H	0.063
5	H	0.131
6	H	0.125
7	H	0.125

	x	y	z
x	4.618	0.103	-0.002
y	0.103	3.914	-0.000
z	-0.002	-0.000	2.812

<r²>	46.971
(<r²>)^1/2	6.854

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)