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	hartrees
Energy at 0K	-344.632562
Energy at 298.15K
HF Energy	-343.497813
Nuclear repulsion energy	320.458417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3074	6.93
2	A'	3210	3066	16.26
3	A'	3200	3056	16.63
4	A'	3188	3045	2.10
5	A'	3178	3035	5.03
6	A'	2958	2825	107.44
7	A'	1850	1767	176.91
8	A'	1688	1613	8.96
9	A'	1669	1594	6.18
10	A'	1551	1482	0.36
11	A'	1509	1441	10.64
12	A'	1445	1380	14.86
13	A'	1359	1298	9.36
14	A'	1322	1263	10.87
15	A'	1246	1190	47.12
16	A'	1210	1156	7.31
17	A'	1187	1134	0.97
18	A'	1115	1065	3.62
19	A'	1058	1010	1.67
20	A'	1020	974	0.28
21	A'	845	807	33.53
22	A'	665	636	22.39
23	A'	631	602	0.57
24	A'	445	425	0.16
25	A'	225	215	7.53
26	A"	1025	979	0.46
27	A"	918	877	0.24
28	A"	901	860	0.35
29	A"	881	841	0.76
30	A"	844	806	0.09
31	A"	734	701	94.09
32	A"	528	504	0.61
33	A"	447	427	7.60
34	A"	404	386	0.06
35	A"	230	219	8.85
36	A"	114	109	4.72

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.040	-0.367
C3	-0.740	-1.728
C4	0.595	-2.154
C5	1.631	-1.217
C6	1.333	0.149
C7	-0.310	2.032
O8	-1.426	2.490
H9	0.573	2.706
H10	-2.069	-0.014
H11	-1.544	-2.461
H12	0.825	-3.218
H13	2.668	-1.549
H14	2.137	0.884

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4022	2.4176	2.7919	2.4225	1.3991	1.4913	2.3885	2.2079	2.1504	3.4050	3.8803	3.4091	2.1597
C2	1.4022		1.3934	2.4220	2.8032	2.4281	2.5080	2.8827	3.4706	1.0875	2.1539	3.4067	3.8912	3.4146
C3	2.4176	1.3934		1.4015	2.4259	2.7961	3.7848	4.2730	4.6242	2.1683	1.0881	2.1611	3.4123	3.8860
C4	2.7919	2.4220	1.4015		1.3971	2.4180	4.2832	5.0645	4.8599	3.4167	2.1610	1.0884	2.1590	3.4071
C5	2.4225	2.8032	2.4259	1.3971		1.3979	3.7853	4.8051	4.0631	3.8906	3.4104	2.1571	1.0880	2.1611
C6	1.3991	2.4281	2.7961	2.4180	1.3979		2.4997	3.6185	2.6677	3.4054	3.8843	3.4045	2.1594	1.0899
C7	1.4913	2.5080	3.7848	4.2832	3.7853	2.4997		1.2061	1.1109	2.6983	4.6599	5.3716	4.6576	2.7034
O8	2.3885	2.8827	4.2730	5.0645	4.8051	3.6185	1.2061		2.0113	2.5850	4.9522	6.1355	5.7506	3.9085
H9	2.2079	3.4706	4.6242	4.8599	4.0631	2.6677	1.1109	2.0113		3.7919	5.5840	5.9291	4.7422	2.4009
H10	2.1504	1.0875	2.1683	3.4167	3.8906	3.4054	2.6983	2.5850	3.7919		2.5025	4.3171	4.9786	4.3007
H11	3.4050	2.1539	1.0881	2.1610	3.4104	3.8843	4.6599	4.9522	5.5840	2.5025		2.4871	4.3092	4.9741
H12	3.8803	3.4067	2.1611	1.0884	2.1571	3.4045	5.3716	6.1355	5.9291	4.3171	2.4871		2.4859	4.3066
H13	3.4091	3.8912	3.4123	2.1590	1.0880	2.1594	4.6576	5.7506	4.7422	4.9786	4.3092	2.4859		2.4901
H14	2.1597	3.4146	3.8860	3.4071	2.1611	1.0899	2.7034	3.9085	2.4009	4.3007	4.9741	4.3066	2.4901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.714	C1	C2	H10	118.932
C1	C6	C5	120.017	C1	C6	H14	119.873
C1	C7	O8	124.279	C1	C7	H9	115.311
C2	C1	C6	120.174	C2	C1	C7	120.135
C2	C3	C4	120.126	C2	C3	H11	119.947
C3	C2	H10	121.353	C3	C4	C5	120.178
C3	C4	H12	119.910	C4	C3	H11	119.927
C4	C5	C6	119.790	C4	C5	H13	120.119
C5	C4	H12	119.912	C5	C6	H14	120.110
C6	C1	C7	119.690	C6	C5	H13	120.091
O8	C7	H9	120.410

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCD/6-311G*

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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: CCD/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)