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	hartrees
Energy at 0K	-345.531695
Energy at 298.15K
HF Energy	-345.531695
Nuclear repulsion energy	323.230454

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'	3218	3218	10.24	285.55	0.10	0.18
2	A'	3212	3212	9.60	35.89	0.26	0.41
3	A'	3203	3203	7.67	81.71	0.75	0.86
4	A'	3190	3190	1.14	75.69	0.71	0.83
5	A'	3178	3178	3.94	45.89	0.37	0.54
6	A'	2907	2907	109.07	137.51	0.29	0.45
7	A'	1816	1816	290.66	109.02	0.35	0.52
8	A'	1667	1667	29.26	86.81	0.56	0.72
9	A'	1652	1652	9.97	9.34	0.58	0.73
10	A'	1532	1532	1.05	1.24	0.51	0.67
11	A'	1496	1496	12.13	1.75	0.29	0.45
12	A'	1422	1422	7.56	1.81	0.46	0.63
13	A'	1374	1374	5.89	1.20	0.75	0.86
14	A'	1339	1339	15.92	1.17	0.33	0.50
15	A'	1234	1234	59.40	30.36	0.19	0.32
16	A'	1187	1187	20.97	9.98	0.11	0.20
17	A'	1183	1183	2.52	6.66	0.68	0.81
18	A'	1106	1106	4.98	1.12	0.08	0.14
19	A'	1052	1052	1.85	23.18	0.04	0.08
20	A'	1003	1003	0.02	26.28	0.04	0.07
21	A'	839	839	33.53	11.21	0.07	0.13
22	A'	658	658	22.42	2.82	0.27	0.43
23	A'	618	618	0.53	4.51	0.75	0.86
24	A'	440	440	0.32	5.45	0.21	0.35
25	A'	211	211	8.22	0.57	0.42	0.59
26	A"	1042	1042	0.99	1.36	0.75	0.86
27	A"	1029	1029	0.11	0.13	0.75	0.86
28	A"	1015	1015	0.01	0.06	0.75	0.86
29	A"	955	955	1.18	0.61	0.75	0.86
30	A"	876	876	0.01	0.38	0.75	0.86
31	A"	765	765	53.21	0.37	0.75	0.86
32	A"	699	699	20.73	0.00	0.75	0.86
33	A"	461	461	6.40	0.16	0.75	0.86
34	A"	414	414	0.10	0.01	0.75	0.86
35	A"	235	235	7.53	0.82	0.75	0.86
36	A"	117	117	4.74	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.037	-0.360
C3	-0.749	-1.709
C4	0.573	-2.136
C5	1.608	-1.217
C6	1.319	0.136
C7	-0.287	2.010
O8	-1.389	2.490
H9	0.611	2.659
H10	-2.054	0.002
H11	-1.549	-2.434
H12	0.794	-3.194
H13	2.634	-1.555
H14	2.117	0.867

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3906	2.3957	2.7630	2.4013	1.3877	1.4721	2.3726	2.1793	2.1303	3.3773	3.8436	3.3819	2.1378
C2	1.3906		1.3791	2.3966	2.7797	2.4073	2.4864	2.8721	3.4393	1.0805	2.1364	3.3736	3.8597	3.3837
C3	2.3957	1.3791		1.3887	2.4074	2.7710	3.7481	4.2476	4.5744	2.1527	1.0802	2.1414	3.3858	3.8534
C4	2.7630	2.3966	1.3887		1.3845	2.3914	4.2350	5.0252	4.7951	3.3876	2.1428	1.0806	2.1414	3.3774
C5	2.4013	2.7797	2.4074	1.3845		1.3831	3.7427	4.7670	4.0018	3.8598	3.3837	2.1380	1.0800	2.1457
C6	1.3877	2.4073	2.7710	2.3914	1.3831		2.4689	3.5887	2.6205	3.3760	3.8512	3.3708	2.1415	1.0824
C7	1.4721	2.4864	3.7481	4.2350	3.7427	2.4689		1.2018	1.1077	2.6747	4.6204	5.3157	4.6091	2.6617
O8	2.3726	2.8721	4.2476	5.0252	4.7670	3.5887	1.2018		2.0074	2.5748	4.9269	6.0890	5.7048	3.8631
H9	2.1793	3.4393	4.5744	4.7951	4.0018	2.6205	1.1077	2.0074		3.7628	5.5321	5.8555	4.6739	2.3398
H10	2.1303	1.0805	2.1527	3.3876	3.8598	3.3760	2.6747	2.5748	3.7628		2.4885	4.2815	4.9398	4.2596
H11	3.3773	2.1364	1.0802	2.1428	3.3837	3.8512	4.6204	4.9269	5.5321	2.4885		2.4635	4.2744	4.9336
H12	3.8436	3.3736	2.1414	1.0806	2.1380	3.3708	5.3157	6.0890	5.8555	4.2815	2.4635		2.4638	4.2714
H13	3.3819	3.8597	3.3858	2.1414	1.0800	2.1415	4.6091	5.7048	4.6739	4.9398	4.2744	2.4638		2.4770
H14	2.1378	3.3837	3.8534	3.3774	2.1457	1.0824	2.6617	3.8631	2.3398	4.2596	4.9336	4.2714	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.758	C1	C2	H10	118.570
C1	C6	C5	120.148	C1	C6	H14	119.357
C1	C7	O8	124.768	C1	C7	H9	114.561
C2	C1	C6	120.096	C2	C1	C7	120.553
C2	C3	C4	119.968	C2	C3	H11	120.121
C3	C2	H10	121.672	C3	C4	C5	120.472
C3	C4	H12	119.744	C4	C3	H11	119.911
C4	C5	C6	119.559	C4	C5	H13	120.155
C5	C4	H12	119.785	C5	C6	H14	120.495
C6	C1	C7	119.351	C6	C5	H13	120.286
O8	C7	H9	120.671

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/6-311+G(3df,2p)

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	0.886
2	C	0.167
3	C	-0.158
4	C	-0.244
5	C	-0.201
6	C	-0.898
7	C	0.206
8	O	-0.637
9	H	0.126
10	H	0.171
11	H	0.146
12	H	0.143
13	H	0.146
14	H	0.146

	x	y	z	Total
	2.299	-2.517	0.000	3.409
CHELPG
AIM
ESP

	x	y	z
x	13.869	-1.177	0.000
y	-1.177	16.446	0.000
z	0.000	0.000	7.202

<r²>	258.761
(<r²>)^1/2	16.086

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)