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	hartrees
Energy at 0K	-345.482077
Energy at 298.15K
HF Energy	-345.482077
Nuclear repulsion energy	320.554655

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'	3214	3214	7.72	211.25	0.10	0.18
2	A'	3206	3206	10.07	127.23	0.12	0.21
3	A'	3197	3197	11.32	83.00	0.73	0.84
4	A'	3185	3185	1.43	85.86	0.69	0.81
5	A'	3175	3175	3.11	44.65	0.44	0.61
6	A'	2903	2903	110.64	143.97	0.28	0.44
7	A'	1778	1778	284.31	114.53	0.35	0.52
8	A'	1656	1656	32.83	95.45	0.55	0.71
9	A'	1638	1638	12.47	10.93	0.55	0.71
10	A'	1514	1514	1.52	1.17	0.50	0.66
11	A'	1477	1477	12.94	2.13	0.29	0.45
12	A'	1405	1405	6.19	2.45	0.50	0.66
13	A'	1382	1382	7.01	0.75	0.75	0.85
14	A'	1321	1321	15.53	1.36	0.29	0.45
15	A'	1228	1228	61.09	30.46	0.18	0.31
16	A'	1178	1178	16.34	7.85	0.12	0.21
17	A'	1173	1173	2.99	6.83	0.65	0.79
18	A'	1098	1098	5.72	1.08	0.09	0.16
19	A'	1045	1045	2.74	21.82	0.04	0.07
20	A'	1009	1009	0.23	30.49	0.04	0.07
21	A'	838	838	31.12	13.94	0.06	0.11
22	A'	656	656	22.93	2.79	0.29	0.45
23	A'	621	621	0.52	4.41	0.75	0.85
24	A'	440	440	0.24	6.17	0.20	0.34
25	A'	215	215	8.10	0.59	0.41	0.58
26	A"	1031	1031	1.31	1.48	0.75	0.86
27	A"	1016	1016	0.10	0.13	0.75	0.86
28	A"	1003	1003	0.00	0.05	0.75	0.86
29	A"	946	946	1.10	0.59	0.75	0.86
30	A"	867	867	0.00	0.28	0.75	0.86
31	A"	766	766	43.20	0.35	0.75	0.86
32	A"	705	705	33.12	0.01	0.75	0.86
33	A"	469	469	7.16	0.16	0.75	0.86
34	A"	416	416	0.08	0.00	0.75	0.86
35	A"	237	237	7.39	0.82	0.75	0.86
36	A"	119	119	4.56	1.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.046	-0.362
C3	-0.757	-1.722
C4	0.574	-2.156
C5	1.619	-1.229
C6	1.330	0.135
C7	-0.285	2.025
O8	-1.397	2.513
H9	0.620	2.678
H10	-2.073	0.002
H11	-1.566	-2.452
H12	0.797	-3.223
H13	2.654	-1.571
H14	2.138	0.870

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4029	2.4167	2.7886	2.4226	1.4004	1.4797	2.3905	2.1943	2.1506	3.4069	3.8790	3.4118	2.1583
C2	1.4029		1.3907	2.4174	2.8025	2.4276	2.5050	2.8959	3.4663	1.0897	2.1545	3.4035	3.8924	3.4137
C3	2.4167	1.3907		1.4001	2.4263	2.7936	3.7766	4.2830	4.6104	2.1690	1.0901	2.1603	3.4139	3.8853
C4	2.7886	2.4174	1.4001		1.3961	2.4121	4.2682	5.0677	4.8339	3.4154	2.1609	1.0905	2.1598	3.4052
C5	2.4226	2.8025	2.4263	1.3961		1.3944	3.7704	4.8061	4.0330	3.8919	3.4117	2.1569	1.0899	2.1618
C6	1.4004	2.4276	2.7936	2.4121	1.3944		2.4864	3.6183	2.6404	3.4060	3.8837	3.4004	2.1595	1.0917
C7	1.4797	2.5050	3.7766	4.2682	3.7704	2.4864		1.2140	1.1162	2.6999	4.6571	5.3587	4.6446	2.6848
O8	2.3905	2.8959	4.2830	5.0677	4.8061	3.6183	1.2140		2.0236	2.6005	4.9683	6.1413	5.7523	3.8983
H9	2.1943	3.4663	4.6104	4.8339	4.0330	2.6404	1.1162	2.0236		3.7966	5.5768	5.9039	4.7111	2.3613
H10	2.1506	1.0897	2.1690	3.4154	3.8919	3.4060	2.6999	2.6005	3.7966		2.5063	4.3171	4.9819	4.2996
H11	3.4069	2.1545	1.0901	2.1609	3.4117	3.8837	4.6571	4.9683	5.5768	2.5063		2.4852	4.3107	4.9754
H12	3.8790	3.4035	2.1603	1.0905	2.1569	3.4004	5.3587	6.1413	5.9039	4.3171	2.4852		2.4855	4.3069
H13	3.4118	3.8924	3.4139	2.1598	1.0899	2.1595	4.6446	5.7523	4.7111	4.9819	4.3107	2.4855		2.4946
H14	2.1583	3.4137	3.8853	3.4052	2.1618	1.0917	2.6848	3.8983	2.3613	4.2996	4.9754	4.3069	2.4946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.786	C1	C2	H10	118.724
C1	C6	C5	120.178	C1	C6	H14	119.493
C1	C7	O8	124.819	C1	C7	H9	114.684
C2	C1	C6	119.985	C2	C1	C7	120.662
C2	C3	C4	120.043	C2	C3	H11	120.077
C3	C2	H10	121.490	C3	C4	C5	120.383
C3	C4	H12	119.801	C4	C3	H11	119.881
C4	C5	C6	119.626	C4	C5	H13	120.131
C5	C4	H12	119.816	C5	C6	H14	120.329
C6	C1	C7	119.354	C6	C5	H13	120.243
O8	C7	H9	120.498

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/daug-cc-pVDZ

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	3.851
2	C	0.090
3	C	-0.177
4	C	1.763
5	C	0.761
6	C	0.292
7	C	0.593
8	O	-0.569
9	H	-1.130
10	H	-1.174
11	H	-1.032
12	H	-1.066
13	H	-1.072
14	H	-1.130

	x	y	z	Total
	2.318	-2.588	0.000	3.474
CHELPG
AIM
ESP

	x	y	z
x	14.274	-1.232	0.000
y	-1.232	17.057	0.000
z	0.000	0.000	7.434

<r²>	262.690
(<r²>)^1/2	16.208

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)