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	hartrees
Energy at 0K	-345.467092
Energy at 298.15K
HF Energy	-345.467092
Nuclear repulsion energy	320.236303

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'	3150	3104	10.94	227.56	0.12	0.21
2	A'	3143	3098	17.75	124.57	0.14	0.25
3	A'	3133	3088	16.60	89.70	0.75	0.86
4	A'	3122	3077	1.23	88.06	0.68	0.81
5	A'	3111	3066	5.56	46.08	0.41	0.59
6	A'	2803	2762	145.49	154.20	0.30	0.46
7	A'	1716	1691	254.86	89.37	0.36	0.53
8	A'	1600	1577	35.71	93.24	0.53	0.69
9	A'	1583	1561	14.89	12.60	0.52	0.68
10	A'	1491	1469	1.09	1.05	0.45	0.63
11	A'	1458	1437	13.22	2.47	0.25	0.40
12	A'	1397	1377	4.24	3.09	0.43	0.61
13	A'	1346	1327	4.41	0.73	0.75	0.86
14	A'	1314	1295	15.61	1.13	0.46	0.63
15	A'	1200	1183	47.12	17.66	0.27	0.42
16	A'	1172	1155	4.49	4.50	0.46	0.63
17	A'	1169	1152	37.40	15.12	0.24	0.39
18	A'	1085	1069	5.48	0.63	0.22	0.36
19	A'	1026	1011	3.00	9.80	0.06	0.12
20	A'	1001	987	0.97	37.38	0.06	0.12
21	A'	824	812	31.40	13.05	0.10	0.17
22	A'	653	643	21.81	3.26	0.34	0.50
23	A'	622	613	0.31	6.30	0.75	0.85
24	A'	436	430	0.37	7.13	0.31	0.48
25	A'	220	217	7.03	0.75	0.53	0.70
26	A"	994	979	1.09	4.07	0.75	0.86
27	A"	963	949	0.02	0.11	0.75	0.86
28	A"	944	930	0.07	0.21	0.75	0.86
29	A"	903	890	1.19	0.07	0.75	0.86
30	A"	837	825	0.02	0.36	0.75	0.86
31	A"	732	721	59.86	0.09	0.75	0.86
32	A"	662	652	16.38	0.05	0.75	0.86
33	A"	443	437	5.29	0.28	0.75	0.86
34	A"	399	394	0.07	0.04	0.75	0.86
35	A"	229	225	6.78	1.06	0.75	0.86
36	A"	115	114	3.79	1.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.048	-0.363
C3	-0.761	-1.724
C4	0.570	-2.160
C5	1.616	-1.234
C6	1.331	0.130
C7	-0.281	2.027
O8	-1.391	2.528
H9	0.633	2.669
H10	-2.072	0.001
H11	-1.570	-2.451
H12	0.790	-3.225
H13	2.648	-1.578
H14	2.138	0.862

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4048	2.4194	2.7919	2.4247	1.4025	1.4810	2.3994	2.1898	2.1494	3.4068	3.8795	3.4113	2.1570
C2	1.4048		1.3907	2.4182	2.8032	2.4291	2.5097	2.9111	3.4666	1.0868	2.1523	3.4017	3.8904	3.4126
C3	2.4194	1.3907		1.4008	2.4274	2.7951	3.7812	4.2980	4.6087	2.1662	1.0874	2.1589	3.4123	3.8841
C4	2.7919	2.4182	1.4008		1.3972	2.4134	4.2728	5.0818	4.8299	3.4132	2.1592	1.0876	2.1582	3.4043
C5	2.4247	2.8032	2.4274	1.3972		1.3942	3.7733	4.8167	4.0257	3.8898	3.4103	2.1557	1.0872	2.1599
C6	1.4025	2.4291	2.7951	2.4134	1.3942		2.4892	3.6273	2.6333	3.4051	3.8825	3.3989	2.1568	1.0890
C7	1.4810	2.5097	3.7812	4.2728	3.7733	2.4892		1.2176	1.1171	2.7039	4.6594	5.3604	4.6447	2.6849
O8	2.3994	2.9111	4.2980	5.0818	4.8167	3.6273	1.2176		2.0286	2.6172	4.9820	6.1528	5.7593	3.9022
H9	2.1898	3.4666	4.6087	4.8299	4.0257	2.6333	1.1171	2.0286		3.7993	5.5736	5.8967	4.7008	2.3521
H10	2.1494	1.0868	2.1662	3.4132	3.8898	3.4051	2.7039	2.6172	3.7993		2.5027	4.3127	4.9769	4.2966
H11	3.4068	2.1523	1.0874	2.1592	3.4103	3.8825	4.6594	4.9820	5.5736	2.5027		2.4834	4.3071	4.9715
H12	3.8795	3.4017	2.1589	1.0876	2.1557	3.3989	5.3604	6.1528	5.8967	4.3127	2.4834		2.4835	4.3035
H13	3.4113	3.8904	3.4123	2.1582	1.0872	2.1568	4.6447	5.7593	4.7008	4.9769	4.3071	2.4835		2.4921
H14	2.1570	3.4126	3.8841	3.4043	2.1599	1.0890	2.6849	3.9022	2.3521	4.2966	4.9715	4.3035	2.4921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.868	C1	C2	H10	118.682
C1	C6	C5	120.224	C1	C6	H14	119.405
C1	C7	O8	125.244	C1	C7	H9	114.155
C2	C1	C6	119.835	C2	C1	C7	120.820
C2	C3	C4	120.055	C2	C3	H11	120.072
C3	C2	H10	121.450	C3	C4	C5	120.344
C3	C4	H12	119.825	C4	C3	H11	119.873
C4	C5	C6	119.674	C4	C5	H13	120.102
C5	C4	H12	119.831	C5	C6	H14	120.371
C6	C1	C7	119.345	C6	C5	H13	120.224
O8	C7	H9	120.601

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/TZVP

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	0.108
2	C	-0.104
3	C	-0.066
4	C	-0.069
5	C	-0.082
6	C	-0.086
7	C	0.026
8	O	-0.255
9	H	0.038
10	H	0.110
11	H	0.096
12	H	0.096
13	H	0.092
14	H	0.096

	x	y	z	Total
	2.245	-2.673	0.000	3.491
CHELPG
AIM
ESP

	x	y	z
x	13.855	-1.252	0.000
y	-1.252	16.682	0.000
z	0.000	0.000	6.331

<r²>	263.415
(<r²>)^1/2	16.230

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)