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	hartrees
Energy at 0K	-345.280742
Energy at 298.15K
HF Energy	-344.894757
Nuclear repulsion energy	319.647326

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'	3226	3226	8.84	250.79	0.09	0.17
2	A'	3220	3220	9.69	83.41	0.15	0.25
3	A'	3211	3211	9.90	84.26	0.74	0.85
4	A'	3200	3200	1.06	81.42	0.69	0.82
5	A'	3189	3189	3.66	47.61	0.39	0.56
6	A'	2930	2930	106.67	145.35	0.28	0.43
7	A'	1735	1735	248.22	118.15	0.33	0.50
8	A'	1644	1644	28.45	94.24	0.55	0.71
9	A'	1626	1626	15.55	14.97	0.53	0.69
10	A'	1512	1512	1.32	1.23	0.48	0.65
11	A'	1475	1475	11.99	2.93	0.25	0.40
12	A'	1411	1411	5.06	3.15	0.37	0.54
13	A'	1385	1385	5.87	0.81	0.70	0.83
14	A'	1328	1328	15.21	1.36	0.31	0.48
15	A'	1229	1229	59.02	31.28	0.18	0.31
16	A'	1183	1183	15.15	8.06	0.12	0.22
17	A'	1176	1176	1.92	6.44	0.68	0.81
18	A'	1097	1097	4.62	0.90	0.09	0.17
19	A'	1041	1041	2.25	17.24	0.04	0.07
20	A'	1010	1010	0.47	37.57	0.04	0.08
21	A'	836	836	31.51	15.35	0.06	0.11
22	A'	655	655	21.80	3.11	0.29	0.44
23	A'	621	621	0.58	4.31	0.75	0.85
24	A'	440	440	0.28	6.20	0.19	0.32
25	A'	218	218	8.03	0.66	0.42	0.59
26	A"	1027	1027	1.21	1.70	0.75	0.86
27	A"	1012	1012	0.01	0.02	0.75	0.86
28	A"	999	999	0.00	0.06	0.75	0.86
29	A"	944	944	1.15	0.71	0.75	0.86
30	A"	870	870	0.01	0.44	0.75	0.86
31	A"	763	763	53.08	0.38	0.75	0.86
32	A"	697	697	23.08	0.00	0.75	0.85
33	A"	469	469	7.40	0.15	0.75	0.86
34	A"	417	417	0.07	0.02	0.75	0.86
35	A"	239	239	7.55	0.72	0.75	0.86
36	A"	119	119	4.70	1.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.049	-0.363
C3	-0.757	-1.728
C4	0.579	-2.162
C5	1.626	-1.231
C6	1.335	0.138
C7	-0.287	2.030
O8	-1.406	2.518
H9	0.615	2.683
H10	-2.076	-0.001
H11	-1.565	-2.458
H12	0.802	-3.228
H13	2.660	-1.572
H14	2.141	0.873

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4069	2.4236	2.7970	2.4295	1.4042	1.4835	2.3988	2.1965	2.1544	3.4128	3.8865	3.4179	2.1614
C2	1.4069		1.3956	2.4262	2.8119	2.4356	2.5112	2.9030	3.4710	1.0889	2.1580	3.4112	3.9010	3.4207
C3	2.4236	1.3956		1.4049	2.4340	2.8029	3.7869	4.2950	4.6194	2.1727	1.0892	2.1640	3.4207	3.8937
C4	2.7970	2.4262	1.4049		1.4008	2.4208	4.2804	5.0835	4.8453	3.4231	2.1643	1.0895	2.1631	3.4130
C5	2.4295	2.8119	2.4340	1.4008		1.3995	3.7806	4.8215	4.0428	3.9006	3.4185	2.1605	1.0890	2.1660
C6	1.4042	2.4356	2.8029	2.4208	1.3995		2.4921	3.6300	2.6453	3.4135	3.8921	3.4081	2.1632	1.0908
C7	1.4835	2.5112	3.7869	4.2804	3.7806	2.4921		1.2206	1.1138	2.7064	4.6666	5.3699	4.6539	2.6897
O8	2.3988	2.9030	4.2950	5.0835	4.8215	3.6300	1.2206		2.0276	2.6066	4.9788	6.1560	5.7670	3.9098
H9	2.1965	3.4710	4.6194	4.8453	4.0428	2.6453	1.1138	2.0276		3.8008	5.5846	5.9146	4.7211	2.3678
H10	2.1544	1.0889	2.1727	3.4231	3.9006	3.4135	2.7064	2.6066	3.8008		2.5098	4.3241	4.9896	4.3063
H11	3.4128	2.1580	1.0892	2.1643	3.4185	3.8921	4.6666	4.9788	5.5846	2.5098		2.4891	4.3170	4.9829
H12	3.8865	3.4112	2.1640	1.0895	2.1605	3.4081	5.3699	6.1560	5.9146	4.3241	2.4891		2.4893	4.3141
H13	3.4179	3.9010	3.4207	2.1631	1.0890	2.1632	4.6539	5.7670	4.7211	4.9896	4.3170	2.4893		2.4991
H14	2.1614	3.4207	3.8937	3.4130	2.1660	1.0908	2.6897	3.9098	2.3678	4.3063	4.9829	4.3141	2.4991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.718	C1	C2	H10	118.804
C1	C6	C5	120.118	C1	C6	H14	119.527
C1	C7	O8	124.737	C1	C7	H9	114.749
C2	C1	C6	120.097	C2	C1	C7	120.618
C2	C3	C4	120.071	C2	C3	H11	120.060
C3	C2	H10	121.477	C3	C4	C5	120.349
C3	C4	H12	119.818	C4	C3	H11	119.869
C4	C5	C6	119.647	C4	C5	H13	120.121
C5	C4	H12	119.833	C5	C6	H14	120.355
C6	C1	C7	119.286	C6	C5	H13	120.231
O8	C7	H9	120.515

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)