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	hartrees
Energy at 0K	-152.978567
Energy at 298.15K	-152.982599
HF Energy	-152.978567
Nuclear repulsion energy	70.508642

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'	3271	2959	16.62	42.12	0.66	0.80
2	A'	3161	2859	7.10	186.76	0.01	0.01
3	A'	3077	2784	100.32	116.36	0.34	0.50
4	A'	1995	1804	256.07	13.61	0.43	0.60
5	A'	1578	1427	20.93	7.26	0.60	0.75
6	A'	1542	1395	16.42	3.17	0.19	0.33
7	A'	1509	1365	10.36	1.70	0.74	0.85
8	A'	1222	1106	26.60	2.76	0.19	0.32
9	A'	952	861	5.62	7.22	0.20	0.34
10	A'	547	494	19.51	1.18	0.30	0.46
11	A"	3213	2906	16.50	56.79	0.75	0.86
12	A"	1591	1439	8.71	3.62	0.75	0.86
13	A"	1256	1136	0.24	0.87	0.75	0.86
14	A"	849	768	0.43	2.11	0.75	0.86
15	A"	168	152	2.92	0.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.914	-0.730	0.000
O3	1.181	0.401	0.000
H4	-0.500	1.436	0.000
H5	-0.346	-1.648	0.000
H6	-1.557	-0.689	0.873
H7	-1.557	-0.689	-0.873

	C1	C2	O3	H4	H5	H6	H7
C1		1.5005	1.1820	1.0965	2.1366	2.1232	2.1232
C2	1.5005		2.3799	2.2048	1.0797	1.0851	1.0851
O3	1.1820	2.3799		1.9744	2.5547	3.0729	3.0729
H4	1.0965	2.2048	1.9744		3.0879	2.5290	2.5290
H5	2.1366	1.0797	2.5547	3.0879		1.7740	1.7740
H6	2.1232	1.0851	3.0729	2.5290	1.7740		1.7469
H7	2.1232	1.0851	3.0729	2.5290	1.7740	1.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.745	C1	C2	H6	109.347
C1	C2	H7	109.347	C2	C1	O3	124.618
C2	C1	H4	115.317	O3	C1	H4	120.066
H5	C2	H6	110.061	H5	C2	H7	110.061
H6	C2	H7	107.205

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/daug-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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Number	Element	Mulliken
1	C	-0.145
2	C	-0.876
3	O	-1.155
4	H	0.653
5	H	0.532
6	H	0.495
7	H	0.495

	x	y	z	Total
	-3.086	-0.291	0.000	3.099
CHELPG
AIM
ESP

	x	y	z
x	4.840	0.163	0.000
y	0.163	4.135	0.000
z	0.000	0.000	3.341

<r²>	46.267
(<r²>)^1/2	6.802

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)