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	hartrees
Energy at 0K	-345.268068
Energy at 298.15K
HF Energy	-345.268068
Nuclear repulsion energy	320.102623

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'	3122	3122	12.28	336.48	0.09	0.16
2	A'	3116	3116	10.43	30.10	0.39	0.56
3	A'	3108	3108	7.50	95.07	0.74	0.85
4	A'	3097	3097	0.58	75.00	0.70	0.82
5	A'	3084	3084	4.27	54.25	0.36	0.53
6	A'	2782	2782	125.06	163.56	0.29	0.45
7	A'	1707	1707	257.51	110.26	0.36	0.53
8	A'	1593	1593	35.21	95.92	0.55	0.71
9	A'	1577	1577	12.96	11.92	0.53	0.69
10	A'	1473	1473	1.63	0.91	0.61	0.76
11	A'	1441	1441	13.51	2.45	0.28	0.44
12	A'	1371	1371	3.41	2.52	0.47	0.64
13	A'	1348	1348	5.35	0.31	0.47	0.64
14	A'	1293	1293	15.33	1.12	0.32	0.48
15	A'	1193	1193	57.77	24.42	0.21	0.34
16	A'	1149	1149	18.12	7.63	0.12	0.21
17	A'	1146	1146	7.49	8.78	0.52	0.68
18	A'	1070	1070	5.68	0.96	0.09	0.17
19	A'	1018	1018	3.11	17.06	0.04	0.08
20	A'	991	991	0.53	34.76	0.04	0.08
21	A'	819	819	29.49	15.02	0.06	0.11
22	A'	641	641	19.73	2.93	0.28	0.44
23	A'	606	606	0.42	4.22	0.74	0.85
24	A'	428	428	0.29	7.06	0.21	0.35
25	A'	208	208	7.11	0.53	0.40	0.57
26	A"	994	994	1.34	1.29	0.75	0.86
27	A"	982	982	0.44	0.47	0.75	0.86
28	A"	969	969	0.00	0.09	0.75	0.86
29	A"	914	914	0.87	0.54	0.75	0.86
30	A"	839	839	0.01	0.15	0.75	0.86
31	A"	740	740	41.11	0.29	0.75	0.86
32	A"	685	685	29.46	0.01	0.75	0.86
33	A"	447	447	6.25	0.24	0.75	0.86
34	A"	401	401	0.09	0.01	0.75	0.86
35	A"	228	228	6.45	1.03	0.75	0.86
36	A"	113	113	3.79	1.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.049	-0.362
C3	-0.763	-1.723
C4	0.569	-2.160
C5	1.616	-1.235
C6	1.331	0.130
C7	-0.279	2.026
O8	-1.391	2.528
H9	0.639	2.670
H10	-2.075	0.007
H11	-1.573	-2.452
H12	0.789	-3.229
H13	2.651	-1.580
H14	2.138	0.866

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4047	2.4192	2.7916	2.4252	1.4024	1.4797	2.3996	2.1920	2.1512	3.4100	3.8825	3.4150	2.1584
C2	1.4047		1.3909	2.4187	2.8044	2.4294	2.5090	2.9105	3.4696	1.0908	2.1554	3.4050	3.8948	3.4152
C3	2.4192	1.3909		1.4013	2.4283	2.7953	3.7802	4.2976	4.6108	2.1713	1.0907	2.1618	3.4162	3.8880
C4	2.7916	2.4187	1.4013		1.3973	2.4132	4.2712	5.0816	4.8302	3.4185	2.1621	1.0909	2.1611	3.4085
C5	2.4252	2.8044	2.4283	1.3973		1.3946	3.7719	4.8173	4.0252	3.8948	3.4140	2.1584	1.0904	2.1647
C6	1.4024	2.4294	2.7953	2.4132	1.3946		2.4871	3.6274	2.6322	3.4080	3.8859	3.4019	2.1603	1.0928
C7	1.4797	2.5090	3.7802	4.2712	3.7719	2.4871		1.2201	1.1210	2.7031	4.6619	5.3621	4.6462	2.6814
O8	2.3996	2.9105	4.2976	5.0816	4.8173	3.6274	1.2201		2.0346	2.6133	4.9843	6.1558	5.7631	3.9012
H9	2.1920	3.4696	4.6108	4.8302	4.0252	2.6322	1.1210	2.0346		3.8027	5.5795	5.9002	4.7018	2.3458
H10	2.1512	1.0908	2.1713	3.4185	3.8948	3.4080	2.7031	2.6133	3.8027		2.5096	4.3207	4.9853	4.3005
H11	3.4100	2.1554	1.0907	2.1621	3.4140	3.8859	4.6619	4.9843	5.5795	2.5096		2.4863	4.3132	4.9786
H12	3.8825	3.4050	2.1618	1.0909	2.1584	3.4019	5.3621	6.1558	5.9002	4.3207	2.4863		2.4869	4.3110
H13	3.4150	3.8948	3.4162	2.1611	1.0904	2.1603	4.6462	5.7631	4.7018	4.9853	4.3132	2.4869		2.4988
H14	2.1584	3.4152	3.8880	3.4085	2.1647	1.0928	2.6814	3.9012	2.3458	4.3005	4.9786	4.3110	2.4988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.844	C1	C2	H10	118.549
C1	C6	C5	120.245	C1	C6	H14	119.260
C1	C7	O8	125.171	C1	C7	H9	114.178
C2	C1	C6	119.867	C2	C1	C7	120.859
C2	C3	C4	120.045	C2	C3	H11	120.106
C3	C2	H10	121.606	C3	C4	C5	120.379
C3	C4	H12	119.800	C4	C3	H11	119.849
C4	C5	C6	119.620	C4	C5	H13	120.111
C5	C4	H12	119.821	C5	C6	H14	120.495
C6	C1	C7	119.274	C6	C5	H13	120.269
O8	C7	H9	120.651

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBE/daug-cc-pVTZ

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	0.486
2	C	-0.034
3	C	-0.479
4	C	-0.347
5	C	-0.339
6	C	-0.507
7	C	0.089
8	O	-1.008
9	H	0.530
10	H	0.215
11	H	0.416
12	H	0.286
13	H	0.478
14	H	0.214

	x	y	z	Total
	2.209	-2.658	0.000	3.456
CHELPG
AIM
ESP

	x	y	z
x	14.721	-1.284	0.000
y	-1.284	17.826	0.000
z	0.000	0.000	7.566

<r²>	263.677
(<r²>)^1/2	16.238

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)