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	hartrees
Energy at 0K	-153.828231
Energy at 298.15K	-153.832142
HF Energy	-153.828231
Nuclear repulsion energy	69.931497

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'	3150	3016	7.75	43.21	0.69	0.82
2	A'	3029	2900	1.75	174.62	0.01	0.01
3	A'	2871	2749	117.53	153.61	0.30	0.47
4	A'	1831	1753	195.79	12.31	0.49	0.66
5	A'	1453	1391	23.26	9.61	0.55	0.71
6	A'	1420	1359	10.63	3.12	0.37	0.54
7	A'	1369	1311	28.17	2.32	0.73	0.85
8	A'	1128	1080	26.10	2.59	0.19	0.31
9	A'	890	852	8.62	5.24	0.34	0.51
10	A'	507	485	13.32	1.30	0.31	0.48
11	A"	3090	2958	4.96	58.68	0.75	0.86
12	A"	1462	1399	10.85	3.75	0.75	0.86
13	A"	1131	1082	0.22	1.47	0.75	0.86
14	A"	768	736	1.62	2.84	0.75	0.86
15	A"	157	150	1.12	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.458	0.000
C2	-0.927	-0.717	0.000
O3	1.199	0.386	0.000
H4	-0.499	1.452	0.000
H5	-0.373	-1.653	0.000
H6	-1.580	-0.666	0.876
H7	-1.580	-0.666	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4967	1.2012	1.1121	2.1441	2.1276	2.1276
C2	1.4967		2.3948	2.2111	1.0880	1.0938	1.0938
O3	1.2012	2.3948		2.0049	2.5743	3.0975	3.0975
H4	1.1121	2.2111	2.0049		3.1081	2.5343	2.5343
H5	2.1441	1.0880	2.5743	3.1081		1.7887	1.7887
H6	2.1276	1.0938	3.0975	2.5343	1.7887		1.7522
H7	2.1276	1.0938	3.0975	2.5343	1.7887	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.119	C1	C2	H6	109.444
C1	C2	H7	109.444	C2	C1	O3	124.793
C2	C1	H4	115.102	O3	C1	H4	120.104
H5	C2	H6	110.137	H5	C2	H7	110.137
H6	C2	H7	106.446

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.415
2	C	-0.370
3	O	-0.597
4	H	0.105
5	H	0.145
6	H	0.151
7	H	0.151

	x	y	z	Total
	-2.855	-0.352	0.000	2.877
CHELPG
AIM
ESP

	x	y	z
x	5.290	0.233	0.000
y	0.233	4.515	0.000
z	0.000	0.000	3.443

<r²>	46.655
(<r²>)^1/2	6.830

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)