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	hartrees
Energy at 0K	-344.391062
Energy at 298.15K
HF Energy	-343.500228
Nuclear repulsion energy	322.884082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3088	6.44
2	A'	3327	3078	17.04
3	A'	3316	3068	18.68
4	A'	3303	3056	2.77
5	A'	3293	3047	5.03
6	A'	3077	2847	111.16
7	A'	1927	1783	275.97
8	A'	1756	1625	17.68
9	A'	1736	1607	8.04
10	A'	1612	1492	0.43
11	A'	1568	1450	12.24
12	A'	1502	1390	16.63
13	A'	1413	1307	13.06
14	A'	1351	1250	12.32
15	A'	1289	1193	53.07
16	A'	1253	1159	14.01
17	A'	1221	1130	2.59
18	A'	1153	1067	2.97
19	A'	1095	1014	1.18
20	A'	1058	979	0.27
21	A'	875	809	36.18
22	A'	689	638	27.57
23	A'	655	606	0.77
24	A'	461	426	0.13
25	A'	232	215	8.65
26	A"	1094	1013	0.06
27	A"	1020	944	0.12
28	A"	1007	932	0.18
29	A"	970	898	1.55
30	A"	907	839	0.06
31	A"	787	729	90.74
32	A"	671	621	7.90
33	A"	481	445	8.52
34	A"	433	401	0.08
35	A"	244	226	10.20
36	A"	122	113	5.72

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.032	-0.366
C3	-0.735	-1.716
C4	0.591	-2.138
C5	1.620	-1.209
C6	1.323	0.146
C7	-0.310	2.019
O8	-1.413	2.475
H9	0.568	2.683
H10	-2.051	-0.017
H11	-1.532	-2.444
H12	0.819	-3.192
H13	2.647	-1.538
H14	2.120	0.874

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3925	2.4009	2.7703	2.4054	1.3885	1.4824	2.3729	2.1887	2.1334	3.3797	3.8490	3.3830	2.1421
C2	1.3925		1.3824	2.4021	2.7825	2.4094	2.4916	2.8667	3.4431	1.0776	2.1368	3.3778	3.8606	3.3872
C3	2.4009	1.3824		1.3913	2.4095	2.7757	3.7593	4.2460	4.5882	2.1492	1.0783	2.1430	3.3869	3.8557
C4	2.7703	2.4021	1.3913		1.3864	2.3981	4.2527	5.0292	4.8205	3.3877	2.1441	1.0787	2.1418	3.3780
C5	2.4054	2.7825	2.4095	1.3864		1.3874	3.7606	4.7722	4.0315	3.8599	3.3848	2.1387	1.0781	2.1424
C6	1.3885	2.4094	2.7757	2.3981	1.3874		2.4842	3.5929	2.6465	3.3778	3.8539	3.3758	2.1423	1.0800
C7	1.4824	2.4916	3.7593	4.2527	3.7606	2.4842		1.1941	1.1007	2.6789	4.6265	5.3314	4.6251	2.6861
O8	2.3729	2.8667	4.2460	5.0292	4.7722	3.5929	1.1941		1.9921	2.5725	4.9202	6.0907	5.7086	3.8793
H9	2.1887	3.4431	4.5882	4.8205	4.0315	2.6465	1.1007	1.9921		3.7616	5.5397	5.8801	4.7049	2.3834
H10	2.1334	1.0776	2.1492	3.3877	3.8599	3.3778	2.6789	2.5725	3.7616		2.4817	4.2798	4.9381	4.2657
H11	3.3797	2.1368	1.0783	2.1441	3.3848	3.8539	4.6265	4.9202	5.5397	2.4817		2.4664	4.2753	4.9339
H12	3.8490	3.3778	2.1430	1.0787	2.1387	3.3758	5.3314	6.0907	5.8801	4.2798	2.4664		2.4653	4.2694
H13	3.3830	3.8606	3.3869	2.1418	1.0781	2.1423	4.6251	5.7086	4.7049	4.9381	4.2753	2.4653		2.4689
H14	2.1421	3.3872	3.8557	3.3780	2.1424	1.0800	2.6861	3.8793	2.3834	4.2657	4.9339	4.2694	2.4689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.811	C1	C2	H10	118.914
C1	C6	C5	120.115	C1	C6	H14	119.878
C1	C7	O8	124.540	C1	C7	H9	115.043
C2	C1	C6	120.079	C2	C1	C7	120.120
C2	C3	C4	119.997	C2	C3	H11	120.037
C3	C2	H10	121.274	C3	C4	C5	120.326
C3	C4	H12	119.827	C4	C3	H11	119.966
C4	C5	C6	119.672	C4	C5	H13	120.182
C5	C4	H12	119.847	C5	C6	H14	120.006
C6	C1	C7	119.801	C6	C5	H13	120.146
O8	C7	H9	120.417

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)