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	hartrees
Energy at 0K	-345.402278
Energy at 298.15K
HF Energy	-345.402278
Nuclear repulsion energy	318.920414

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'	3270	3270	20.86	259.93	0.09	0.17
2	A'	3258	3258	23.62	17.22	0.62	0.76
3	A'	3247	3247	11.05	68.63	0.71	0.83
4	A'	3235	3235	1.54	54.73	0.73	0.85
5	A'	3220	3220	7.29	41.24	0.45	0.62
6	A'	3007	3007	106.31	106.96	0.28	0.44
7	A'	1730	1730	215.69	94.06	0.29	0.45
8	A'	1689	1689	28.13	106.05	0.53	0.69
9	A'	1666	1666	36.83	25.87	0.46	0.63
10	A'	1546	1546	0.72	1.64	0.29	0.45
11	A'	1505	1505	17.69	2.79	0.15	0.27
12	A'	1446	1446	4.18	6.07	0.52	0.68
13	A'	1390	1390	5.83	2.55	0.74	0.85
14	A'	1367	1367	11.31	1.51	0.45	0.62
15	A'	1257	1257	62.98	29.51	0.25	0.40
16	A'	1230	1230	16.34	7.22	0.16	0.27
17	A'	1223	1223	3.23	8.38	0.61	0.76
18	A'	1125	1125	8.91	0.74	0.31	0.48
19	A'	1061	1061	3.59	9.03	0.10	0.18
20	A'	1029	1029	0.41	35.79	0.13	0.23
21	A'	846	846	29.24	13.59	0.23	0.37
22	A'	665	665	27.36	3.66	0.40	0.57
23	A'	640	640	0.27	7.96	0.75	0.86
24	A'	450	450	0.11	6.23	0.37	0.55
25	A'	222	222	9.37	1.21	0.54	0.70
26	A"	1073	1073	1.16	0.39	0.75	0.86
27	A"	1053	1053	1.01	0.14	0.75	0.86
28	A"	1048	1048	5.31	0.80	0.75	0.86
29	A"	985	985	0.53	0.59	0.75	0.86
30	A"	910	910	0.03	0.00	0.75	0.86
31	A"	798	798	78.22	0.25	0.75	0.86
32	A"	731	731	45.08	0.04	0.75	0.86
33	A"	483	483	12.78	0.27	0.75	0.86
34	A"	426	426	0.15	0.01	0.75	0.86
35	A"	242	242	12.51	1.39	0.75	0.86
36	A"	123	123	7.19	1.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.043	-0.369
C3	-0.744	-1.736
C4	0.597	-2.162
C5	1.639	-1.221
C6	1.340	0.148
C7	-0.299	2.029
O8	-1.443	2.511
H9	0.586	2.693
H10	-2.070	-0.016
H11	-1.544	-2.468
H12	0.827	-3.222
H13	2.671	-1.554
H14	2.142	0.881

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4083	2.4288	2.8025	2.4327	1.4065	1.4833	2.4137	2.1958	2.1527	3.4133	3.8875	3.4165	2.1639
C2	1.4083		1.3988	2.4296	2.8144	2.4386	2.5114	2.9082	3.4685	1.0851	2.1572	3.4111	3.8988	3.4224
C3	2.4288	1.3988		1.4066	2.4375	2.8086	3.7910	4.3041	4.6236	2.1712	1.0845	2.1622	3.4197	3.8957
C4	2.8025	2.4296	1.4066		1.4038	2.4262	4.2857	5.0988	4.8545	3.4223	2.1624	1.0850	2.1617	3.4128
C5	2.4327	2.8144	2.4375	1.4038		1.4016	3.7845	4.8406	4.0533	3.8993	3.4182	2.1595	1.0844	2.1617
C6	1.4065	2.4386	2.8086	2.4262	1.4016		2.4950	3.6509	2.6541	3.4131	3.8931	3.4090	2.1606	1.0870
C7	1.4833	2.5114	3.7910	4.2857	3.7845	2.4950		1.2414	1.1061	2.7052	4.6660	5.3707	4.6541	2.6981
O8	2.4137	2.9082	4.3041	5.0988	4.8406	3.6509	1.2414		2.0370	2.6039	4.9799	6.1663	5.7837	3.9387
H9	2.1958	3.4685	4.6236	4.8545	4.0533	2.6541	1.1061	2.0370		3.7933	5.5826	5.9198	4.7308	2.3886
H10	2.1527	1.0851	2.1712	3.4223	3.8993	3.4131	2.7052	2.6039	3.7933		2.5072	4.3203	4.9837	4.3064
H11	3.4133	2.1572	1.0845	2.1624	3.4182	3.8931	4.6660	4.9799	5.5826	2.5072		2.4875	4.3130	4.9802
H12	3.8875	3.4111	2.1622	1.0850	2.1595	3.4090	5.3707	6.1663	5.9198	4.3203	2.4875		2.4873	4.3090
H13	3.4165	3.8988	3.4197	2.1617	1.0844	2.1606	4.6541	5.7837	4.7308	4.9837	4.3130	2.4873		2.4915
H14	2.1639	3.4224	3.8957	3.4128	2.1617	1.0870	2.6981	3.9387	2.3886	4.3064	4.9802	4.3090	2.4915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.816	C1	C2	H10	118.821
C1	C6	C5	120.067	C1	C6	H14	119.858
C1	C7	O8	124.488	C1	C7	H9	115.221
C2	C1	C6	120.073	C2	C1	C7	120.550
C2	C3	C4	120.008	C2	C3	H11	120.081
C3	C2	H10	121.363	C3	C4	C5	120.303
C3	C4	H12	119.857	C4	C3	H11	119.911
C4	C5	C6	119.734	C4	C5	H13	120.087
C5	C4	H12	119.840	C5	C6	H14	120.075
C6	C1	C7	119.377	C6	C5	H13	120.179
O8	C7	H9	120.291

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: wB97X-D/SDD

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.343
2	C	-0.330
3	C	-0.215
4	C	-0.212
5	C	-0.216
6	C	-0.352
7	C	-0.130
8	O	-0.249
9	H	0.167
10	H	0.269
11	H	0.232
12	H	0.231
13	H	0.231
14	H	0.230

	x	y	z	Total
	2.749	-2.670	0.000	3.832
CHELPG
AIM
ESP

	x	y	z
x	12.348	-1.318	0.000
y	-1.318	14.385	0.000
z	0.000	0.000	4.357

<r²>	264.766
(<r²>)^1/2	16.272

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)