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	hartrees
Energy at 0K	-153.768379
Energy at 298.15K	-153.772311
HF Energy	-153.768379
Nuclear repulsion energy	69.790802

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'	3195	3071	6.01	56.25	0.73	0.84
2	A'	3061	2943	1.54	148.09	0.01	0.02
3	A'	2899	2787	137.93	157.17	0.33	0.49
4	A'	1870	1797	181.17	8.40	0.69	0.82
5	A'	1432	1377	19.29	20.93	0.63	0.78
6	A'	1416	1361	14.61	4.88	0.68	0.81
7	A'	1353	1301	22.35	4.99	0.75	0.86
8	A'	1127	1084	24.46	2.57	0.27	0.43
9	A'	902	867	5.61	5.42	0.42	0.59
10	A'	503	483	13.41	1.26	0.50	0.67
11	A"	3140	3018	4.55	73.77	0.75	0.86
12	A"	1443	1387	10.44	11.74	0.75	0.86
13	A"	1127	1083	1.11	1.80	0.75	0.86
14	A"	770	740	1.00	5.28	0.75	0.86
15	A"	172	166	0.18	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	-0.929	-0.714	0.000
O3	1.201	0.381	0.000
H4	-0.504	1.459	0.000
H5	-0.362	-1.651	0.000
H6	-1.585	-0.667	0.882
H7	-1.585	-0.667	-0.882

	C1	C2	O3	H4	H5	H6	H7
C1		1.4966	1.2036	1.1194	2.1411	2.1349	2.1349
C2	1.4966		2.3950	2.2141	1.0950	1.1000	1.1000
O3	1.2036	2.3950		2.0171	2.5637	3.1043	3.1043
H4	1.1194	2.2141	2.0171		3.1131	2.5428	2.5428
H5	2.1411	1.0950	2.5637	3.1131		1.8001	1.8001
H6	2.1349	1.1000	3.1043	2.5428	1.8001		1.7637
H7	2.1349	1.1000	3.1043	2.5428	1.8001	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.462	C1	C2	H6	109.668
C1	C2	H7	109.668	C2	C1	O3	124.635
C2	C1	H4	114.878	O3	C1	H4	120.487
H5	C2	H6	110.190	H5	C2	H7	110.190
H6	C2	H7	106.585

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B1B95/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	0.107
2	C	-0.077
3	O	-0.200
4	H	-0.005
5	H	0.056
6	H	0.060
7	H	0.060

	x	y	z	Total
	-2.549	-0.309	0.000	2.568
CHELPG
AIM
ESP

	x	y	z
x	4.451	0.129	0.000
y	0.129	3.873	0.000
z	0.000	0.000	2.692

<r²>	46.512
(<r²>)^1/2	6.820

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)