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	hartrees
Energy at 0K	-153.762765
Energy at 298.15K	-153.766636
HF Energy	-153.762765
Nuclear repulsion energy	69.185541

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'	3101	3101	13.88	47.10	0.70	0.82
2	A'	2969	2969	3.91	208.60	0.01	0.01
3	A'	2795	2795	153.27	195.27	0.30	0.46
4	A'	1747	1747	188.22	13.05	0.52	0.68
5	A'	1404	1404	20.88	11.47	0.50	0.67
6	A'	1380	1380	8.56	2.49	0.43	0.60
7	A'	1319	1319	25.96	3.16	0.73	0.84
8	A'	1096	1096	23.78	3.21	0.20	0.33
9	A'	866	866	9.49	6.49	0.41	0.58
10	A'	497	497	11.52	1.39	0.28	0.44
11	A"	3037	3037	9.56	65.90	0.75	0.86
12	A"	1414	1414	9.24	4.11	0.75	0.86
13	A"	1090	1090	0.02	1.58	0.75	0.86
14	A"	744	744	1.17	4.00	0.75	0.86
15	A"	154	154	0.83	1.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.940	-0.719	0.000
O3	1.215	0.383	0.000
H4	-0.502	1.467	0.000
H5	-0.385	-1.667	0.000
H6	-1.599	-0.659	0.885
H7	-1.599	-0.659	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5086	1.2178	1.1240	2.1627	2.1432	2.1432
C2	1.5086		2.4201	2.2294	1.0986	1.1048	1.1048
O3	1.2178	2.4201		2.0309	2.5999	3.1281	3.1281
H4	1.1240	2.2294	2.0309		3.1362	2.5507	2.5507
H5	2.1627	1.0986	2.5999	3.1362		1.8091	1.8091
H6	2.1432	1.1048	3.1281	2.5507	1.8091		1.7696
H7	2.1432	1.1048	3.1281	2.5507	1.8091	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.121	C1	C2	H6	109.211
C1	C2	H7	109.211	C2	C1	O3	124.819
C2	C1	H4	114.959	O3	C1	H4	120.221
H5	C2	H6	110.374	H5	C2	H7	110.374
H6	C2	H7	106.429

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B97D3/daug-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	0.617
2	C	1.115
3	O	-0.552
4	H	-0.549
5	H	-0.337
6	H	-0.147
7	H	-0.147

	x	y	z	Total
	-2.780	-0.363	0.000	2.803
CHELPG
AIM
ESP

	x	y	z
x	5.775	0.239	0.000
y	0.239	5.015	0.000
z	0.000	0.000	3.740

<r²>	47.513
(<r²>)^1/2	6.893

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)