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	hartrees
Energy at 0K	-153.820792
Energy at 298.15K	-153.824724
HF Energy	-153.820792
Nuclear repulsion energy	70.014077

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'	3179	3038	5.17	38.85	0.70	0.83
2	A'	3062	2927	1.26	180.84	0.01	0.01
3	A'	2945	2815	93.48	139.48	0.28	0.44
4	A'	1866	1783	204.28	12.12	0.45	0.62
5	A'	1466	1401	21.74	8.93	0.55	0.71
6	A'	1431	1368	12.81	3.40	0.29	0.45
7	A'	1380	1319	22.05	1.70	0.75	0.86
8	A'	1138	1088	25.02	3.00	0.19	0.32
9	A'	901	861	6.66	5.75	0.27	0.43
10	A'	514	491	14.95	1.37	0.31	0.48
11	A"	3125	2987	3.37	53.61	0.75	0.86
12	A"	1474	1409	9.98	3.74	0.75	0.86
13	A"	1145	1095	0.15	1.00	0.75	0.86
14	A"	775	741	1.56	2.49	0.75	0.86
15	A"	158	151	1.61	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.461	0.000
C2	-0.928	-0.715	0.000
O3	1.197	0.380	0.000
H4	-0.488	1.455	0.000
H5	-0.366	-1.645	0.000
H6	-1.576	-0.664	0.877
H7	-1.576	-0.664	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.4987	1.1999	1.1070	2.1376	2.1261	2.1261
C2	1.4987		2.3909	2.2146	1.0863	1.0914	1.0914
O3	1.1999	2.3909		1.9988	2.5577	3.0903	3.0903
H4	1.1070	2.2146	1.9988		3.1022	2.5388	2.5388
H5	2.1376	1.0863	2.5577	3.1022		1.7873	1.7873
H6	2.1261	1.0914	3.0903	2.5388	1.7873		1.7537
H7	2.1261	1.0914	3.0903	2.5388	1.7873	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.559	C1	C2	H6	109.335
C1	C2	H7	109.335	C2	C1	O3	124.375
C2	C1	H4	115.585	O3	C1	H4	120.040
H5	C2	H6	110.311	H5	C2	H7	110.311
H6	C2	H7	106.910

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: M06-2X/aug-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	0.083
2	C	-0.684
3	O	-0.626
4	H	0.423
5	H	0.268
6	H	0.267
7	H	0.267

	x	y	z	Total
	-2.902	-0.287	0.000	2.916
CHELPG
AIM
ESP

	x	y	z
x	5.208	0.210	0.000
y	0.210	4.482	0.000
z	0.000	0.000	3.484

<r²>	46.611
(<r²>)^1/2	6.827

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)