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	hartrees
Energy at 0K	-153.787276
Energy at 298.15K	-153.791185
HF Energy	-153.787276
Nuclear repulsion energy	69.717313

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'	3201	3035	7.87	51.67	0.72	0.83
2	A'	3073	2914	1.92	123.61	0.01	0.03
3	A'	2938	2786	133.53	125.69	0.35	0.51
4	A'	1875	1778	163.67	7.35	0.54	0.70
5	A'	1492	1415	19.03	22.84	0.69	0.82
6	A'	1453	1378	13.74	7.88	0.62	0.77
7	A'	1406	1333	23.40	5.79	0.75	0.85
8	A'	1146	1087	25.37	3.12	0.45	0.62
9	A'	908	861	7.00	5.60	0.39	0.57
10	A'	510	483	13.27	1.10	0.49	0.65
11	A"	3140	2978	6.42	70.57	0.75	0.86
12	A"	1502	1424	11.28	14.57	0.75	0.86
13	A"	1151	1091	1.63	0.93	0.75	0.86
14	A"	782	741	1.24	7.52	0.75	0.86
15	A"	154	146	0.30	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.932	-0.715	0.000
O3	1.204	0.382	0.000
H4	-0.499	1.455	0.000
H5	-0.368	-1.648	0.000
H6	-1.586	-0.672	0.879
H7	-1.586	-0.672	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5013	1.2066	1.1118	2.1415	2.1383	2.1383
C2	1.5013		2.4017	2.2133	1.0907	1.0961	1.0961
O3	1.2066	2.4017		2.0126	2.5675	3.1090	3.1090
H4	1.1118	2.2133	2.0126		3.1062	2.5457	2.5457
H5	2.1415	1.0907	2.5675	3.1062		1.7912	1.7912
H6	2.1383	1.0961	3.1090	2.5457	1.7912		1.7584
H7	2.1383	1.0961	3.1090	2.5457	1.7912	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.426	C1	C2	H6	109.846
C1	C2	H7	109.846	C2	C1	O3	124.617
C2	C1	H4	114.960	O3	C1	H4	120.423
H5	C2	H6	109.991	H5	C2	H7	109.991
H6	C2	H7	106.670

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: mPW1PW91/6-31G*

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	0.251
2	C	-0.606
3	O	-0.383
4	H	0.127
5	H	0.211
6	H	0.200
7	H	0.200

	x	y	z	Total
	-2.678	-0.298	0.000	2.695
CHELPG
AIM
ESP

	x	y	z
x	4.347	0.111	0.000
y	0.111	3.594	0.000
z	0.000	0.000	2.558

<r²>	46.592
(<r²>)^1/2	6.826

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)