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	hartrees
Energy at 0K	-153.781675
Energy at 298.15K	-153.785595
HF Energy	-153.781675
Nuclear repulsion energy	69.822683

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'	3189	3189	8.08	43.49	0.71	0.83
2	A'	3056	3056	1.87	193.53	0.01	0.01
3	A'	2919	2919	116.54	165.55	0.29	0.45
4	A'	1839	1839	198.31	12.47	0.49	0.66
5	A'	1432	1432	21.53	11.32	0.49	0.66
6	A'	1414	1414	11.97	1.66	0.37	0.54
7	A'	1350	1350	26.79	2.17	0.75	0.86
8	A'	1128	1128	22.84	3.28	0.19	0.33
9	A'	900	900	5.67	5.30	0.32	0.49
10	A'	503	503	13.85	1.25	0.29	0.45
11	A"	3131	3131	5.44	60.31	0.75	0.86
12	A"	1441	1441	10.41	3.92	0.75	0.86
13	A"	1124	1124	0.10	1.28	0.75	0.86
14	A"	763	763	1.57	3.07	0.75	0.86
15	A"	162	162	1.12	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.459	0.000
C2	-0.932	-0.710	0.000
O3	1.203	0.375	0.000
H4	-0.488	1.461	0.000
H5	-0.376	-1.650	0.000
H6	-1.585	-0.653	0.880
H7	-1.585	-0.653	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.4949	1.2060	1.1140	2.1417	2.1268	2.1268
C2	1.4949		2.3948	2.2155	1.0918	1.0975	1.0975
O3	1.2060	2.3948		2.0090	2.5675	3.0992	3.0992
H4	1.1140	2.2155	2.0090		3.1121	2.5388	2.5388
H5	2.1417	1.0918	2.5675	3.1121		1.7974	1.7974
H6	2.1268	1.0975	3.0992	2.5388	1.7974		1.7600
H7	2.1268	1.0975	3.0992	2.5388	1.7974	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.818	C1	C2	H6	109.290
C1	C2	H7	109.290	C2	C1	O3	124.579
C2	C1	H4	115.483	O3	C1	H4	119.938
H5	C2	H6	110.365	H5	C2	H7	110.365
H6	C2	H7	106.614

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: B1B95/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	0.611
2	C	1.151
3	O	-0.572
4	H	-0.553
5	H	-0.332
6	H	-0.152
7	H	-0.152

	x	y	z	Total
	-2.858	-0.320	0.000	2.876
CHELPG
AIM
ESP

	x	y	z
x	5.390	0.207	0.000
y	0.207	4.657	0.000
z	0.000	0.000	3.569

<r²>	46.730
(<r²>)^1/2	6.836

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)