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	hartrees
Energy at 0K	-345.044712
Energy at 298.15K
HF Energy	-343.542530
Nuclear repulsion energy	322.116290

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'	3242	3056	8.25	292.01	0.09	0.16
2	A'	3235	3050	5.64	18.78	0.57	0.73
3	A'	3225	3041	4.36	79.41	0.71	0.83
4	A'	3212	3028	0.97	81.28	0.65	0.79
5	A'	3199	3015	1.99	31.90	0.34	0.51
6	A'	2962	2792	94.11	131.65	0.26	0.42
7	A'	1754	1654	195.70	123.76	0.33	0.50
8	A'	1649	1554	15.29	63.75	0.57	0.72
9	A'	1630	1536	7.00	10.27	0.59	0.74
10	A'	1520	1433	0.97	1.62	0.41	0.58
11	A'	1483	1398	2.91	1.60	0.63	0.78
12	A'	1482	1397	9.70	2.26	0.19	0.32
13	A'	1420	1339	7.58	1.78	0.23	0.37
14	A'	1333	1256	12.96	1.33	0.32	0.49
15	A'	1230	1159	58.33	35.19	0.18	0.30
16	A'	1189	1121	12.30	7.94	0.14	0.25
17	A'	1183	1115	1.55	5.11	0.67	0.80
18	A'	1101	1038	4.65	1.08	0.08	0.15
19	A'	1044	984	1.24	29.62	0.04	0.08
20	A'	922	869	7.01	26.09	0.04	0.07
21	A'	781	736	27.94	2.90	0.25	0.40
22	A'	642	606	13.65	3.56	0.22	0.35
23	A'	597	562	0.51	4.23	0.75	0.85
24	A'	436	411	0.39	4.92	0.20	0.34
25	A'	217	205	7.71	0.66	0.44	0.61
26	A"	1027	969	1.54	1.26	0.75	0.86
27	A"	998	940	0.03	0.01	0.75	0.86
28	A"	989	932	0.00	0.04	0.75	0.86
29	A"	932	879	1.32	0.67	0.75	0.86
30	A"	867	817	0.01	0.73	0.75	0.86
31	A"	751	708	71.67	0.50	0.75	0.86
32	A"	635	599	4.70	0.01	0.75	0.86
33	A"	453	427	6.96	0.13	0.75	0.86
34	A"	406	383	0.09	0.01	0.75	0.86
35	A"	230	217	7.47	0.83	0.75	0.86
36	A"	111	104	4.81	1.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.041	-0.359
C3	-0.750	-1.714
C4	0.575	-2.145
C5	1.613	-1.221
C6	1.325	0.138
C7	-0.285	2.015
O8	-1.397	2.497
H9	0.610	2.664
H10	-2.060	0.002
H11	-1.552	-2.439
H12	0.797	-3.203
H13	2.640	-1.559
H14	2.123	0.870

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3943	2.4024	2.7740	2.4090	1.3929	1.4739	2.3815	2.1821	2.1369	3.3841	3.8551	3.3901	2.1443
C2	1.3943		1.3857	2.4089	2.7906	2.4174	2.4913	2.8780	3.4442	1.0814	2.1416	3.3865	3.8714	3.3944
C3	2.4024	1.3857		1.3935	2.4140	2.7808	3.7574	4.2602	4.5838	2.1590	1.0810	2.1474	3.3933	3.8638
C4	2.7740	2.4089	1.3935		1.3901	2.4030	4.2478	5.0438	4.8089	3.3995	2.1471	1.0812	2.1464	3.3892
C5	2.4090	2.7906	2.4140	1.3901		1.3888	3.7508	4.7837	4.0117	3.8717	3.3913	2.1442	1.0809	2.1518
C6	1.3929	2.4174	2.7808	2.4030	1.3888		2.4723	3.6021	2.6249	3.3879	3.8618	3.3827	2.1465	1.0831
C7	1.4739	2.4913	3.7574	4.2478	3.7508	2.4723		1.2129	1.1053	2.6842	4.6303	5.3290	4.6174	2.6659
O8	2.3815	2.8780	4.2602	5.0438	4.7837	3.6021	1.2129		2.0145	2.5815	4.9381	6.1080	5.7225	3.8783
H9	2.1821	3.4442	4.5838	4.8089	4.0117	2.6249	1.1053	2.0145		3.7704	5.5415	5.8700	4.6847	2.3466
H10	2.1369	1.0814	2.1590	3.3995	3.8717	3.3879	2.6842	2.5815	3.7704		2.4932	4.2940	4.9525	4.2725
H11	3.3841	2.1416	1.0810	2.1471	3.3913	3.8618	4.6303	4.9381	5.5415	2.4932		2.4699	4.2830	4.9449
H12	3.8551	3.3865	2.1474	1.0812	2.1442	3.3827	5.3290	6.1080	5.8700	4.2940	2.4699		2.4702	4.2837
H13	3.3901	3.8714	3.3933	2.1464	1.0809	2.1465	4.6174	5.7225	4.6847	4.9525	4.2830	2.4702		2.4828
H14	2.1443	3.3944	3.8638	3.3892	2.1518	1.0831	2.6659	3.8783	2.3466	4.2725	4.9449	4.2837	2.4828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.569	C1	C2	H10	118.805
C1	C6	C5	119.997	C1	C6	H14	119.472
C1	C7	O8	124.561	C1	C7	H9	114.819
C2	C1	C6	120.293	C2	C1	C7	120.563
C2	C3	C4	120.163	C2	C3	H11	119.991
C3	C2	H10	121.627	C3	C4	C5	120.275
C3	C4	H12	119.868	C4	C3	H11	119.846
C4	C5	C6	119.704	C4	C5	H13	120.089
C5	C4	H12	119.857	C5	C6	H14	120.532
C6	C1	C7	119.143	C6	C5	H13	120.208
O8	C7	H9	120.619

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)