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	hartrees
Energy at 0K	-153.703176
Energy at 298.15K	-153.707097
HF Energy	-153.542690
Nuclear repulsion energy	69.365831

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'	3169	3169	9.20	42.56	0.72	0.84
2	A'	3044	3044	2.87	195.62	0.01	0.01
3	A'	2923	2923	116.06	171.13	0.29	0.44
4	A'	1772	1772	169.03	11.53	0.47	0.64
5	A'	1445	1445	22.57	10.42	0.53	0.69
6	A'	1415	1415	8.83	4.07	0.28	0.44
7	A'	1365	1365	21.14	1.91	0.75	0.86
8	A'	1130	1130	22.08	3.36	0.17	0.29
9	A'	895	895	6.60	6.21	0.32	0.48
10	A'	504	504	13.23	1.49	0.28	0.44
11	A"	3115	3115	7.36	60.25	0.75	0.86
12	A"	1457	1457	9.68	4.01	0.75	0.86
13	A"	1125	1125	0.01	1.14	0.75	0.86
14	A"	769	769	1.19	3.20	0.75	0.86
15	A"	161	161	1.36	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	-0.941	-0.712	0.000
O3	1.213	0.375	0.000
H4	-0.485	1.466	0.000
H5	-0.385	-1.656	0.000
H6	-1.594	-0.655	0.884
H7	-1.594	-0.655	-0.884

	C1	C2	O3	H4	H5	H6	H7
C1		1.5055	1.2166	1.1151	2.1532	2.1381	2.1381
C2	1.5055		2.4134	2.2260	1.0952	1.1004	1.1004
O3	1.2166	2.4134		2.0193	2.5844	3.1185	3.1185
H4	1.1151	2.2260	2.0193		3.1240	2.5514	2.5514
H5	2.1532	1.0952	2.5844	3.1240		1.8016	1.8016
H6	2.1381	1.1004	3.1185	2.5514	1.8016		1.7673
H7	2.1381	1.1004	3.1185	2.5514	1.8016	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.786	C1	C2	H6	109.280
C1	C2	H7	109.280	C2	C1	O3	124.563
C2	C1	H4	115.496	O3	C1	H4	119.941
H5	C2	H6	110.280	H5	C2	H7	110.280
H6	C2	H7	106.845

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B2PLYP/daug-cc-pVDZ

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	0.713
2	C	1.175
3	O	-0.613
4	H	-0.555
5	H	-0.346
6	H	-0.187
7	H	-0.187

	x	y	z	Total
	-2.851	-0.283	0.000	2.865
CHELPG
AIM
ESP

	x	y	z
x	5.485	0.199	-0.001
y	0.199	4.704	-0.000
z	-0.001	-0.000	3.622

<r²>	47.407
(<r²>)^1/2	6.885

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)