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	hartrees
Energy at 0K	-153.703710
Energy at 298.15K	-153.707571
HF Energy	-153.703710
Nuclear repulsion energy	69.398450

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'	3079	3044	7.45	45.74	0.69	0.82
2	A'	2958	2925	1.53	207.32	0.01	0.01
3	A'	2773	2742	135.26	195.81	0.29	0.45
4	A'	1748	1729	183.41	13.56	0.53	0.70
5	A'	1404	1388	22.98	10.78	0.51	0.67
6	A'	1369	1354	8.58	2.97	0.43	0.60
7	A'	1316	1302	33.08	3.27	0.71	0.83
8	A'	1092	1080	24.63	2.82	0.21	0.34
9	A'	863	853	9.76	5.85	0.45	0.62
10	A'	492	487	11.13	1.34	0.30	0.46
11	A"	3016	2983	3.67	63.59	0.75	0.86
12	A"	1412	1396	10.89	3.99	0.75	0.86
13	A"	1086	1074	0.07	1.65	0.75	0.86
14	A"	739	730	1.72	3.86	0.75	0.86
15	A"	155	153	0.64	1.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.459	0.000
C2	-0.936	-0.715	0.000
O3	1.212	0.381	0.000
H4	-0.501	1.463	0.000
H5	-0.386	-1.662	0.000
H6	-1.596	-0.657	0.881
H7	-1.596	-0.657	-0.881

	C1	C2	O3	H4	H5	H6	H7
C1		1.5020	1.2146	1.1218	2.1563	2.1372	2.1372
C2	1.5020		2.4123	2.2212	1.0956	1.1017	1.1017
O3	1.2146	2.4123		2.0257	2.5944	3.1206	3.1206
H4	1.1218	2.2212	2.0257		3.1273	2.5433	2.5433
H5	2.1563	1.0956	2.5944	3.1273		1.8029	1.8029
H6	2.1372	1.1017	3.1206	2.5433	1.8029		1.7616
H7	2.1372	1.1017	3.1206	2.5433	1.8029	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.259	C1	C2	H6	109.378
C1	C2	H7	109.378	C2	C1	O3	124.908
C2	C1	H4	114.911	O3	C1	H4	120.181
H5	C2	H6	110.265	H5	C2	H7	110.265
H6	C2	H7	106.161

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/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	0.029
2	C	-0.495
3	O	-0.490
4	H	0.322
5	H	0.223
6	H	0.205
7	H	0.205

	x	y	z	Total
	-2.759	-0.375	0.000	2.785
CHELPG
AIM
ESP

	x	y	z
x	5.787	0.247	0.000
y	0.247	5.022	0.000
z	0.000	0.000	3.727

<r²>	47.323
(<r²>)^1/2	6.879

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)