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	hartrees
Energy at 0K	-345.253163
Energy at 298.15K
HF Energy	-344.873688
Nuclear repulsion energy	320.382429

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'	3246	3246	9.27	237.26	0.12	0.21
2	A'	3240	3240	12.02	87.13	0.17	0.29
3	A'	3231	3231	12.21	86.83	0.75	0.86
4	A'	3220	3220	1.05	81.24	0.70	0.82
5	A'	3207	3207	4.91	51.80	0.43	0.60
6	A'	2959	2959	111.15	140.88	0.31	0.48
7	A'	1754	1754	254.03	118.60	0.35	0.52
8	A'	1658	1658	29.33	98.76	0.56	0.72
9	A'	1641	1641	14.89	15.24	0.55	0.71
10	A'	1538	1538	0.99	1.43	0.49	0.66
11	A'	1499	1499	11.74	2.61	0.25	0.40
12	A'	1435	1435	4.99	3.57	0.36	0.53
13	A'	1392	1392	5.28	1.11	0.74	0.85
14	A'	1350	1350	15.74	1.22	0.42	0.59
15	A'	1239	1239	61.00	29.24	0.22	0.36
16	A'	1202	1202	19.07	8.85	0.12	0.21
17	A'	1196	1196	2.95	7.13	0.64	0.78
18	A'	1110	1110	4.60	0.73	0.13	0.22
19	A'	1051	1051	2.28	13.02	0.04	0.08
20	A'	1018	1018	0.63	39.23	0.04	0.08
21	A'	842	842	31.76	13.72	0.07	0.14
22	A'	660	660	23.16	3.40	0.33	0.49
23	A'	629	629	0.53	5.68	0.75	0.85
24	A'	443	443	0.27	5.83	0.24	0.39
25	A'	219	219	8.10	0.82	0.49	0.66
26	A"	1019	1019	1.21	2.93	0.75	0.86
27	A"	979	979	0.02	0.01	0.75	0.86
28	A"	972	972	0.04	0.19	0.75	0.86
29	A"	927	927	1.36	0.46	0.75	0.86
30	A"	862	862	0.01	0.56	0.75	0.86
31	A"	746	746	86.08	0.54	0.75	0.86
32	A"	633	633	4.32	0.03	0.75	0.86
33	A"	443	443	6.38	0.16	0.75	0.86
34	A"	407	407	0.07	0.01	0.75	0.86
35	A"	228	228	9.01	1.15	0.75	0.86
36	A"	112	112	4.94	1.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.045	-0.364
C3	-0.752	-1.725
C4	0.581	-2.156
C5	1.624	-1.226
C6	1.332	0.139
C7	-0.289	2.024
O8	-1.411	2.511
H9	0.605	2.678
H10	-2.067	-0.006
H11	-1.555	-2.453
H12	0.805	-3.216
H13	2.654	-1.562
H14	2.134	0.871

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4036	2.4180	2.7905	2.4234	1.4012	1.4797	2.3969	2.1902	2.1467	3.4018	3.8743	3.4063	2.1549
C2	1.4036		1.3922	2.4200	2.8045	2.4298	2.5049	2.8981	3.4606	1.0833	2.1499	3.3999	3.8878	3.4104
C3	2.4180	1.3922		1.4011	2.4277	2.7962	3.7777	4.2869	4.6075	2.1648	1.0835	2.1561	3.4093	3.8816
C4	2.7905	2.4200	1.4011		1.3974	2.4150	4.2702	5.0744	4.8344	3.4116	2.1565	1.0838	2.1555	3.4018
C5	2.4234	2.8045	2.4277	1.3974		1.3957	3.7714	4.8137	4.0348	3.8875	3.4072	2.1526	1.0833	2.1575
C6	1.4012	2.4298	2.7962	2.4150	1.3957		2.4867	3.6262	2.6412	3.4025	3.8797	3.3969	2.1545	1.0854
C7	1.4797	2.5049	3.7777	4.2702	3.7714	2.4867		1.2224	1.1077	2.6984	4.6523	5.3539	4.6397	2.6843
O8	2.3969	2.8981	4.2869	5.0744	4.8137	3.6262	1.2224		2.0224	2.6008	4.9656	6.1412	5.7543	3.9062
H9	2.1902	3.4606	4.6075	4.8344	4.0348	2.6412	1.1077	2.0224		3.7871	5.5667	5.8982	4.7099	2.3681
H10	2.1467	1.0833	2.1648	3.4116	3.8875	3.4025	2.6984	2.6008	3.7871		2.5000	4.3081	4.9709	4.2919
H11	3.4018	2.1499	1.0835	2.1565	3.4072	3.8797	4.6523	4.9656	5.5667	2.5000		2.4804	4.3014	4.9651
H12	3.8743	3.3999	2.1561	1.0838	2.1526	3.3969	5.3539	6.1412	5.8982	4.3081	2.4804		2.4803	4.2977
H13	3.4063	3.8878	3.4093	2.1555	1.0833	2.1545	4.6397	5.7543	4.7099	4.9709	4.3014	2.4803		2.4879
H14	2.1549	3.4104	3.8816	3.4018	2.1575	1.0854	2.6843	3.9062	2.3681	4.2919	4.9651	4.2977	2.4879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.738	C1	C2	H10	118.797
C1	C6	C5	120.105	C1	C6	H14	119.598
C1	C7	O8	124.734	C1	C7	H9	114.905
C2	C1	C6	120.069	C2	C1	C7	120.611
C2	C3	C4	120.070	C2	C3	H11	120.032
C3	C2	H10	121.465	C3	C4	C5	120.335
C3	C4	H12	119.837	C4	C3	H11	119.898
C4	C5	C6	119.683	C4	C5	H13	120.136
C5	C4	H12	119.828	C5	C6	H14	120.297
C6	C1	C7	119.320	C6	C5	H13	120.180
O8	C7	H9	120.361

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)