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	hartrees
Energy at 0K	-153.791351
Energy at 298.15K	-153.795189
HF Energy	-153.791351
Nuclear repulsion energy	68.870047

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'	3073	3057	10.74	52.20	0.69	0.82
2	A'	2953	2937	3.37	174.54	0.01	0.02
3	A'	2792	2777	143.89	180.78	0.35	0.52
4	A'	1728	1719	188.86	12.07	0.54	0.70
5	A'	1426	1419	24.43	13.84	0.63	0.77
6	A'	1381	1373	10.07	5.25	0.51	0.68
7	A'	1339	1332	26.28	5.52	0.72	0.84
8	A'	1092	1086	25.60	2.67	0.30	0.46
9	A'	855	851	11.88	7.02	0.49	0.66
10	A'	493	490	10.98	1.50	0.44	0.61
11	A"	3007	2991	7.97	73.23	0.75	0.86
12	A"	1436	1428	12.80	7.15	0.75	0.86
13	A"	1091	1086	0.10	1.43	0.75	0.86
14	A"	749	745	1.19	5.86	0.75	0.86
15	A"	144	144	0.64	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.465	0.000
C2	-0.948	-0.719	0.000
O3	1.223	0.381	0.000
H4	-0.494	1.473	0.000
H5	-0.394	-1.668	0.000
H6	-1.607	-0.664	0.885
H7	-1.607	-0.664	-0.885

	C1	C2	O3	H4	H5	H6	H7
C1		1.5162	1.2263	1.1224	2.1692	2.1538	2.1538
C2	1.5162		2.4337	2.2379	1.0990	1.1051	1.1051
O3	1.2263	2.4337		2.0350	2.6108	3.1440	3.1440
H4	1.1224	2.2379	2.0350		3.1425	2.5663	2.5663
H5	2.1692	1.0990	2.6108	3.1425		1.8064	1.8064
H6	2.1538	1.1051	3.1440	2.5663	1.8064		1.7708
H7	2.1538	1.1051	3.1440	2.5663	1.8064	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.082	C1	C2	H6	109.501
C1	C2	H7	109.501	C2	C1	O3	124.766
C2	C1	H4	115.206	O3	C1	H4	120.028
H5	C2	H6	110.079	H5	C2	H7	110.079
H6	C2	H7	106.488

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: BLYP/6-31+G**

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	0.214
2	C	-0.487
3	O	-0.349
4	H	0.103
5	H	0.180
6	H	0.169
7	H	0.169

	x	y	z	Total
	-2.890	-0.330	0.000	2.908
CHELPG
AIM
ESP

	x	y	z
x	5.537	0.234	0.000
y	0.234	4.508	0.000
z	0.000	0.000	3.235

<r²>	48.033
(<r²>)^1/2	6.931

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)