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	hartrees
Energy at 0K	-152.869194
Energy at 298.15K	-152.873225
HF Energy	-152.869194
Nuclear repulsion energy	69.600588

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'	3340	3006	26.87	45.01	0.72	0.84
2	A'	3232	2909	86.12	156.80	0.16	0.27
3	A'	3203	2883	18.66	117.16	0.09	0.16
4	A'	1891	1702	192.69	12.19	0.34	0.51
5	A'	1617	1455	30.74	18.72	0.72	0.84
6	A'	1561	1405	24.25	2.86	0.57	0.73
7	A'	1538	1384	10.23	9.37	0.66	0.79
8	A'	1250	1125	28.31	7.01	0.48	0.65
9	A'	987	888	2.13	9.00	0.26	0.41
10	A'	539	485	22.47	1.84	0.53	0.69
11	A"	3281	2953	28.50	65.14	0.75	0.86
12	A"	1626	1464	18.77	13.10	0.75	0.86
13	A"	1262	1135	0.49	0.43	0.75	0.86
14	A"	878	790	1.74	6.56	0.75	0.86
15	A"	163	146	2.94	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.466	0.000
C2	-0.948	-0.702	0.000
O3	1.216	0.364	0.000
H4	-0.458	1.453	0.000
H5	-0.405	-1.636	0.000
H6	-1.588	-0.656	0.874
H7	-1.588	-0.656	-0.874

	C1	C2	O3	H4	H5	H6	H7
C1		1.5042	1.2201	1.0878	2.1403	2.1321	2.1321
C2	1.5042		2.4121	2.2098	1.0797	1.0851	1.0851
O3	1.2201	2.4121		1.9965	2.5744	3.1095	3.1095
H4	1.0878	2.2098	1.9965		3.0888	2.5472	2.5472
H5	2.1403	1.0797	2.5744	3.0888		1.7678	1.7678
H6	2.1321	1.0851	3.1095	2.5472	1.7678		1.7490
H7	2.1321	1.0851	3.1095	2.5472	1.7678	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.784	C1	C2	H6	109.805
C1	C2	H7	109.805	C2	C1	O3	124.275
C2	C1	H4	116.049	O3	C1	H4	119.676
H5	C2	H6	109.492	H5	C2	H7	109.492
H6	C2	H7	107.397

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/LANL2DZ

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	0.182
2	C	-0.590
3	O	-0.352
4	H	0.147
5	H	0.220
6	H	0.196
7	H	0.196

	x	y	z	Total
	-3.624	-0.117	0.000	3.626
CHELPG
AIM
ESP

	x	y	z
x	4.281	0.024	0.000
y	0.024	2.993	0.000
z	0.000	0.000	2.388

<r²>	47.225
(<r²>)^1/2	6.872

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)