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	hartrees
Energy at 0K	-345.572841
Energy at 298.15K
HF Energy	-345.572841
Nuclear repulsion energy	322.558344

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'	3222	3083	10.37	281.86	0.09	0.17
2	A'	3216	3077	9.83	30.52	0.28	0.44
3	A'	3207	3067	7.68	79.04	0.74	0.85
4	A'	3195	3057	0.98	70.53	0.72	0.83
5	A'	3183	3045	4.06	48.54	0.38	0.55
6	A'	2910	2784	104.99	134.54	0.27	0.43
7	A'	1820	1741	294.54	107.13	0.35	0.51
8	A'	1676	1603	25.63	85.32	0.56	0.72
9	A'	1659	1587	10.02	10.20	0.59	0.75
10	A'	1541	1474	0.57	1.47	0.49	0.65
11	A'	1504	1439	11.56	1.58	0.28	0.44
12	A'	1432	1370	7.44	1.58	0.44	0.61
13	A'	1358	1299	6.37	1.62	0.70	0.83
14	A'	1341	1283	17.11	1.27	0.34	0.51
15	A'	1237	1183	56.67	30.17	0.20	0.33
16	A'	1199	1147	24.53	12.07	0.12	0.21
17	A'	1190	1138	1.35	6.24	0.75	0.85
18	A'	1113	1065	4.93	0.86	0.07	0.13
19	A'	1058	1012	2.65	14.77	0.03	0.06
20	A'	1029	985	0.42	36.49	0.04	0.07
21	A'	847	811	35.28	13.28	0.06	0.11
22	A'	667	638	23.68	2.53	0.27	0.43
23	A'	635	607	0.45	4.23	0.75	0.86
24	A'	446	427	0.37	5.17	0.18	0.30
25	A'	223	213	8.06	0.63	0.41	0.58
26	A"	1051	1005	1.22	1.43	0.75	0.86
27	A"	1037	992	0.09	0.09	0.75	0.86
28	A"	1020	976	0.01	0.08	0.75	0.86
29	A"	963	921	1.00	0.69	0.75	0.86
30	A"	884	845	0.00	0.55	0.75	0.86
31	A"	775	741	51.89	0.46	0.75	0.86
32	A"	713	682	27.06	0.00	0.75	0.86
33	A"	468	448	7.08	0.13	0.75	0.86
34	A"	418	400	0.07	0.00	0.75	0.86
35	A"	234	224	7.68	0.87	0.75	0.86
36	A"	115	110	5.19	1.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.038	-0.362
C3	-0.751	-1.713
C4	0.572	-2.143
C5	1.608	-1.222
C6	1.320	0.133
C7	-0.286	2.018
O8	-1.388	2.502
H9	0.614	2.666
H10	-2.059	-0.004
H11	-1.553	-2.438
H12	0.793	-3.202
H13	2.635	-1.561
H14	2.122	0.861

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3927	2.4003	2.7694	2.4058	1.3897	1.4792	2.3811	2.1866	2.1360	3.3822	3.8510	3.3865	2.1426
C2	1.3927		1.3817	2.4010	2.7828	2.4097	2.4956	2.8845	3.4485	1.0814	2.1389	3.3791	3.8638	3.3888
C3	2.4003	1.3817		1.3905	2.4094	2.7744	3.7599	4.2626	4.5863	2.1525	1.0812	2.1443	3.3892	3.8578
C4	2.7694	2.4010	1.3905		1.3863	2.3959	4.2485	5.0410	4.8087	3.3905	2.1453	1.0816	2.1440	3.3810
C5	2.4058	2.7828	2.4094	1.3863		1.3856	3.7535	4.7797	4.0132	3.8640	3.3870	2.1408	1.0810	2.1464
C6	1.3897	2.4097	2.7744	2.3959	1.3856		2.4767	3.5979	2.6293	3.3816	3.8555	3.3762	2.1439	1.0834
C7	1.4792	2.4956	3.7599	4.2485	3.7535	2.4767		1.2033	1.1085	2.6885	4.6323	5.3301	4.6194	2.6717
O8	2.3811	2.8845	4.2626	5.0410	4.7797	3.5979	1.2033		2.0082	2.5933	4.9420	6.1060	5.7171	3.8744
H9	2.1866	3.4485	4.5863	4.8087	4.0132	2.6293	1.1085	2.0082		3.7767	5.5441	5.8701	4.6846	2.3518
H10	2.1360	1.0814	2.1525	3.3905	3.8640	3.3816	2.6885	2.5933	3.7767		2.4860	4.2846	4.9451	4.2693
H11	3.3822	2.1389	1.0812	2.1453	3.3870	3.8555	4.6323	4.9420	5.5441	2.4860		2.4672	4.2792	4.9390
H12	3.8510	3.3791	2.1443	1.0816	2.1408	3.3762	5.3301	6.1060	5.8701	4.2846	2.4672		2.4674	4.2753
H13	3.3865	3.8638	3.3892	2.1440	1.0810	2.1439	4.6194	5.7171	4.6846	4.9451	4.2792	2.4674		2.4757
H14	2.1426	3.3888	3.8578	3.3810	2.1464	1.0834	2.6717	3.8744	2.3518	4.2693	4.9390	4.2753	2.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.802	C1	C2	H10	118.853
C1	C6	C5	120.181	C1	C6	H14	119.558
C1	C7	O8	124.849	C1	C7	H9	114.592
C2	C1	C6	120.003	C2	C1	C7	120.655
C2	C3	C4	120.013	C2	C3	H11	120.066
C3	C2	H10	121.346	C3	C4	C5	120.385
C3	C4	H12	119.793	C4	C3	H11	119.921
C4	C5	C6	119.616	C4	C5	H13	120.169
C5	C4	H12	119.822	C5	C6	H14	120.261
C6	C1	C7	119.342	C6	C5	H13	120.215
O8	C7	H9	120.559

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: wB97X-D/aug-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	1.285
2	C	-0.920
3	C	-0.473
4	C	-0.411
5	C	-0.456
6	C	-1.031
7	C	-0.046
8	O	-0.807
9	H	0.425
10	H	0.519
11	H	0.425
12	H	0.507
13	H	0.449
14	H	0.535

	x	y	z	Total
	2.313	-2.464	0.000	3.380
CHELPG
AIM
ESP

	x	y	z
x	13.945	-1.135	0.000
y	-1.135	16.371	0.000
z	0.000	0.000	7.419

<r²>	259.936
(<r²>)^1/2	16.123

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)