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	hartrees
Energy at 0K	-152.055248
Energy at 298.15K	-152.059268
HF Energy	-152.055248
Nuclear repulsion energy	69.820831

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'	3306	2984	9.69	47.98	0.71	0.83
2	A'	3200	2888	5.24	126.00	0.01	0.02
3	A'	3160	2852	95.30	88.64	0.49	0.66
4	A'	1926	1738	123.33	6.88	0.46	0.63
5	A'	1628	1470	22.47	26.78	0.74	0.85
6	A'	1564	1412	6.80	8.47	0.67	0.80
7	A'	1556	1404	31.89	4.85	0.74	0.85
8	A'	1222	1103	33.53	3.72	0.52	0.68
9	A'	941	849	8.58	8.00	0.25	0.41
10	A'	532	480	17.59	1.35	0.52	0.68
11	A"	3248	2932	8.88	70.80	0.75	0.86
12	A"	1646	1485	15.22	19.44	0.75	0.86
13	A"	1271	1147	1.60	0.91	0.75	0.86
14	A"	889	803	2.09	7.15	0.75	0.86
15	A"	161	145	1.03	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.937	-0.716	0.000
O3	1.206	0.385	0.000
H4	-0.496	1.430	0.000
H5	-0.374	-1.637	0.000
H6	-1.577	-0.678	0.876
H7	-1.577	-0.678	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.5060	1.2085	1.0865	2.1335	2.1348	2.1348
C2	1.5060		2.4091	2.1902	1.0804	1.0856	1.0856
O3	1.2085	2.4091		1.9975	2.5657	3.1053	3.1053
H4	1.0865	2.1902	1.9975		3.0695	2.5255	2.5255
H5	2.1335	1.0804	2.5657	3.0695		1.7712	1.7712
H6	2.1348	1.0856	3.1053	2.5255	1.7712		1.7519
H7	2.1348	1.0856	3.1053	2.5255	1.7712	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.066	C1	C2	H6	109.862
C1	C2	H7	109.862	C2	C1	O3	124.752
C2	C1	H4	114.336	O3	C1	H4	120.912
H5	C2	H6	109.716	H5	C2	H7	109.716
H6	C2	H7	107.581

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: HF/3-21G*

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	0.340
2	C	-0.726
3	O	-0.517
4	H	0.183
5	H	0.250
6	H	0.234
7	H	0.234

	x	y	z	Total
	-2.979	-0.185	0.000	2.985
CHELPG	-2.947	-0.200	0.000	2.954
AIM
ESP

	x	y	z
x	3.936	0.038	0.000
y	0.038	3.023	0.000
z	0.000	0.000	2.192

<r²>	46.941
(<r²>)^1/2	6.851

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)