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	hartrees
Energy at 0K	-153.853210
Energy at 298.15K	-153.857123
HF Energy	-153.853210
Nuclear repulsion energy	69.465521

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'	3147	3054	9.34	45.22	0.70	0.82
2	A'	3024	2935	2.48	193.77	0.01	0.01
3	A'	2885	2800	119.24	169.54	0.30	0.46
4	A'	1798	1744	193.45	12.60	0.55	0.71
5	A'	1429	1387	22.25	10.93	0.53	0.69
6	A'	1409	1367	9.34	2.50	0.33	0.50
7	A'	1354	1314	25.33	2.46	0.75	0.85
8	A'	1121	1088	23.50	2.89	0.18	0.30
9	A'	889	863	7.62	5.97	0.34	0.51
10	A'	505	490	13.71	1.30	0.32	0.48
11	A"	3086	2994	6.75	62.49	0.75	0.86
12	A"	1439	1396	9.87	4.08	0.75	0.86
13	A"	1120	1086	0.05	1.40	0.75	0.86
14	A"	764	742	1.30	3.25	0.75	0.86
15	A"	162	157	1.24	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.936	-0.716	0.000
O3	1.209	0.380	0.000
H4	-0.492	1.465	0.000
H5	-0.378	-1.659	0.000
H6	-1.592	-0.661	0.883
H7	-1.592	-0.661	-0.883

	C1	C2	O3	H4	H5	H6	H7
C1		1.5042	1.2118	1.1178	2.1540	2.1387	2.1387
C2	1.5042		2.4092	2.2258	1.0960	1.1015	1.1015
O3	1.2118	2.4092		2.0175	2.5842	3.1161	3.1161
H4	1.1178	2.2258	2.0175		3.1263	2.5514	2.5514
H5	2.1540	1.0960	2.5842	3.1263		1.8031	1.8031
H6	2.1387	1.1015	3.1161	2.5514	1.8031		1.7666
H7	2.1387	1.1015	3.1161	2.5514	1.8031	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.888	C1	C2	H6	109.348
C1	C2	H7	109.348	C2	C1	O3	124.656
C2	C1	H4	115.396	O3	C1	H4	119.948
H5	C2	H6	110.270	H5	C2	H7	110.270
H6	C2	H7	106.617

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3LYPultrafine/aug-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	0.739
2	C	0.603
3	O	-0.446
4	H	-0.290
5	H	-0.244
6	H	-0.181
7	H	-0.181

	x	y	z	Total
	-2.889	-0.323	0.000	2.907
CHELPG
AIM
ESP

	x	y	z
x	5.517	0.213	0.000
y	0.213	4.710	0.000
z	0.000	0.000	3.582

<r²>	47.283
(<r²>)^1/2	6.876

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)