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	hartrees
Energy at 0K	-153.786771
Energy at 298.15K	-153.790701
HF Energy	-153.582812
Nuclear repulsion energy	69.840853

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'	3165	3036	7.73	41.32	0.69	0.82
2	A'	3051	2927	2.45	190.69	0.01	0.01
3	A'	2917	2799	112.19	164.17	0.28	0.44
4	A'	1785	1713	170.26	11.59	0.47	0.64
5	A'	1476	1416	23.37	9.22	0.54	0.70
6	A'	1430	1372	9.76	4.46	0.28	0.44
7	A'	1393	1337	21.79	2.01	0.74	0.85
8	A'	1142	1095	23.46	2.73	0.16	0.28
9	A'	898	862	8.34	5.92	0.32	0.48
10	A'	510	489	13.20	1.45	0.30	0.46
11	A"	3108	2982	5.87	57.97	0.75	0.86
12	A"	1488	1428	9.80	3.78	0.75	0.86
13	A"	1143	1096	0.04	1.06	0.75	0.86
14	A"	782	750	1.24	2.90	0.75	0.86
15	A"	157	151	1.38	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.935	-0.710	0.000
O3	1.205	0.376	0.000
H4	-0.486	1.452	0.000
H5	-0.383	-1.645	0.000
H6	-1.583	-0.655	0.876
H7	-1.583	-0.655	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4973	1.2081	1.1053	2.1393	2.1247	2.1247
C2	1.4973		2.3995	2.2086	1.0853	1.0907	1.0907
O3	1.2081	2.3995		2.0046	2.5705	3.0986	3.0986
H4	1.1053	2.2086	2.0046		3.0992	2.5321	2.5321
H5	2.1393	1.0853	2.5705	3.0992		1.7845	1.7845
H6	2.1247	1.0907	3.0986	2.5321	1.7845		1.7513
H7	2.1247	1.0907	3.0986	2.5321	1.7845	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.858	C1	C2	H6	109.358
C1	C2	H7	109.358	C2	C1	O3	124.642
C2	C1	H4	115.304	O3	C1	H4	120.054
H5	C2	H6	110.187	H5	C2	H7	110.187
H6	C2	H7	106.800

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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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All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)