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	hartrees
Energy at 0K	-152.929340
Energy at 298.15K	-152.933385
HF Energy	-152.929340
Nuclear repulsion energy	70.275505

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'	3303	2999	13.81	57.49	0.72	0.84
2	A'	3182	2889	6.43	154.20	0.01	0.02
3	A'	3101	2815	120.97	123.69	0.39	0.56
4	A'	2023	1837	244.73	10.56	0.68	0.81
5	A'	1558	1415	19.48	16.52	0.69	0.82
6	A'	1534	1393	18.74	4.83	0.40	0.58
7	A'	1490	1353	9.39	3.09	0.73	0.84
8	A'	1217	1105	27.18	2.91	0.28	0.44
9	A'	960	872	4.13	7.10	0.30	0.46
10	A'	544	494	19.93	1.16	0.47	0.64
11	A"	3250	2951	15.83	76.49	0.75	0.86
12	A"	1571	1427	9.62	10.86	0.75	0.86
13	A"	1246	1131	1.12	1.14	0.75	0.86
14	A"	845	767	0.12	4.69	0.75	0.86
15	A"	176	160	1.55	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.916	-0.728	0.000
O3	1.184	0.398	0.000
H4	-0.507	1.444	0.000
H5	-0.339	-1.651	0.000
H6	-1.564	-0.691	0.880
H7	-1.564	-0.691	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5019	1.1856	1.1056	2.1396	2.1327	2.1327
C2	1.5019		2.3832	2.2108	1.0885	1.0931	1.0931
O3	1.1856	2.3832		1.9882	2.5529	3.0838	3.0838
H4	1.1056	2.2108	1.9882		3.0997	2.5399	2.5399
H5	2.1396	1.0885	2.5529	3.0997		1.7877	1.7877
H6	2.1327	1.0931	3.0838	2.5399	1.7877		1.7603
H7	2.1327	1.0931	3.0838	2.5399	1.7877	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.353	C1	C2	H6	109.530
C1	C2	H7	109.530	C2	C1	O3	124.527
C2	C1	H4	115.114	O3	C1	H4	120.359
H5	C2	H6	110.059	H5	C2	H7	110.059
H6	C2	H7	107.253

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/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	0.203
2	C	-0.086
3	O	-0.296
4	H	0.007
5	H	0.061
6	H	0.055
7	H	0.055

	x	y	z	Total
	-2.889	-0.245	0.000	2.899
CHELPG
AIM
ESP

	x	y	z
x	4.205	0.075	0.000
y	0.075	3.525	0.000
z	0.000	0.000	2.616

<r²>	46.359
(<r²>)^1/2	6.809

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)