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	hartrees
Energy at 0K	-345.241526
Energy at 298.15K
HF Energy	-344.873617
Nuclear repulsion energy	320.299593

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	3092	9.18	234.78	0.12	0.21
2	A'	3240	3086	12.12	89.98	0.16	0.28
3	A'	3230	3077	12.29	86.89	0.75	0.86
4	A'	3219	3066	1.08	81.40	0.70	0.82
5	A'	3207	3054	4.94	51.96	0.43	0.60
6	A'	2961	2820	110.78	140.94	0.31	0.48
7	A'	1751	1668	253.30	118.73	0.35	0.52
8	A'	1658	1579	29.77	99.53	0.56	0.72
9	A'	1640	1562	15.13	15.30	0.55	0.71
10	A'	1537	1464	1.03	1.44	0.49	0.66
11	A'	1498	1427	11.79	2.65	0.26	0.41
12	A'	1434	1366	5.02	3.58	0.36	0.53
13	A'	1391	1325	5.32	1.11	0.74	0.85
14	A'	1350	1285	15.86	1.25	0.41	0.58
15	A'	1239	1180	61.00	29.37	0.22	0.35
16	A'	1202	1144	18.69	8.76	0.12	0.21
17	A'	1195	1139	2.87	7.09	0.64	0.78
18	A'	1110	1057	4.58	0.74	0.13	0.23
19	A'	1050	1000	2.27	13.14	0.04	0.08
20	A'	1018	969	0.63	39.16	0.04	0.08
21	A'	842	802	31.64	13.77	0.07	0.13
22	A'	660	628	23.19	3.41	0.33	0.49
23	A'	629	599	0.53	5.70	0.75	0.85
24	A'	443	422	0.26	5.86	0.24	0.39
25	A'	219	208	8.09	0.81	0.49	0.66
26	A"	1017	968	1.20	2.93	0.75	0.86
27	A"	976	929	0.02	0.01	0.75	0.86
28	A"	968	922	0.04	0.19	0.75	0.86
29	A"	924	880	1.34	0.45	0.75	0.86
30	A"	860	819	0.01	0.55	0.75	0.86
31	A"	744	709	86.50	0.54	0.75	0.86
32	A"	628	598	3.99	0.03	0.75	0.86
33	A"	440	420	6.31	0.16	0.75	0.86
34	A"	405	386	0.07	0.01	0.75	0.86
35	A"	226	215	9.10	1.15	0.75	0.86
36	A"	112	107	4.92	1.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.045	-0.364
C3	-0.752	-1.725
C4	0.582	-2.157
C5	1.624	-1.226
C6	1.333	0.139
C7	-0.289	2.025
O8	-1.411	2.511
H9	0.604	2.680
H10	-2.068	-0.006
H11	-1.555	-2.453
H12	0.805	-3.217
H13	2.654	-1.563
H14	2.135	0.871

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4040	2.4188	2.7916	2.4244	1.4016	1.4797	2.3972	2.1909	2.1473	3.4027	3.8756	3.4074	2.1556
C2	1.4040		1.3925	2.4207	2.8052	2.4303	2.5054	2.8986	3.4616	1.0835	2.1503	3.4009	3.8888	3.4113
C3	2.4188	1.3925		1.4015	2.4281	2.7967	3.7785	4.2877	4.6089	2.1652	1.0837	2.1567	3.4101	3.8823
C4	2.7916	2.4207	1.4015		1.3977	2.4156	4.2712	5.0757	4.8364	3.4125	2.1571	1.0840	2.1561	3.4025
C5	2.4244	2.8052	2.4281	1.3977		1.3961	3.7723	4.8150	4.0367	3.8885	3.4079	2.1532	1.0836	2.1578
C6	1.4016	2.4303	2.7967	2.4156	1.3961		2.4871	3.6272	2.6428	3.4033	3.8804	3.3978	2.1550	1.0856
C7	1.4797	2.5054	3.7785	4.2712	3.7723	2.4871		1.2231	1.1076	2.6992	4.6532	5.3552	4.6407	2.6851
O8	2.3972	2.8986	4.2877	5.0757	4.8150	3.6272	1.2231		2.0225	2.6013	4.9664	6.1427	5.7558	3.9076
H9	2.1909	3.4616	4.6089	4.8364	4.0367	2.6428	1.1076	2.0225		3.7881	5.5682	5.9004	4.7119	2.3700
H10	2.1473	1.0835	2.1652	3.4125	3.8885	3.4033	2.6992	2.6013	3.7881		2.5003	4.3092	4.9721	4.2930
H11	3.4027	2.1503	1.0837	2.1571	3.4079	3.8804	4.6532	4.9664	5.5682	2.5003		2.4811	4.3024	4.9660
H12	3.8756	3.4009	2.1567	1.0840	2.1532	3.3978	5.3552	6.1427	5.9004	4.3092	2.4811		2.4811	4.2987
H13	3.4074	3.8888	3.4101	2.1561	1.0836	2.1550	4.6407	5.7558	4.7119	4.9721	4.3024	2.4811		2.4882
H14	2.1556	3.4113	3.8823	3.4025	2.1578	1.0856	2.6851	3.9076	2.3700	4.2930	4.9660	4.2987	2.4882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.745	C1	C2	H10	118.797
C1	C6	C5	120.121	C1	C6	H14	119.602
C1	C7	O8	124.717	C1	C7	H9	114.969
C2	C1	C6	120.045	C2	C1	C7	120.626
C2	C3	C4	120.081	C2	C3	H11	120.023
C3	C2	H10	121.458	C3	C4	C5	120.325
C3	C4	H12	119.840	C4	C3	H11	119.896
C4	C5	C6	119.682	C4	C5	H13	120.143
C5	C4	H12	119.835	C5	C6	H14	120.277
C6	C1	C7	119.329	C6	C5	H13	120.175
O8	C7	H9	120.313

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.381
2	C	0.263
3	C	-0.170
4	C	-0.120
5	C	-0.116
6	C	-0.691
7	C	-0.028
8	O	-0.381
9	H	0.110
10	H	0.172
11	H	0.146
12	H	0.144
13	H	0.145
14	H	0.144

	x	y	z	Total
	2.409	-2.565	0.000	3.519
CHELPG
AIM
ESP

	x	y	z
x	13.861	-1.294	0.001
y	-1.294	16.232	-0.002
z	0.001	-0.002	6.766

<r²>	263.594
(<r²>)^1/2	16.236

All results from a given calculation for C6H5CHO (benzaldehyde)

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

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)