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	hartrees
Energy at 0K	-345.477171
Energy at 298.15K
HF Energy	-345.477171
Nuclear repulsion energy	321.042031

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'	3233	3233	7.21	300.23	0.09	0.17
2	A'	3228	3228	5.11	37.53	0.24	0.39
3	A'	3219	3219	4.99	81.37	0.75	0.86
4	A'	3208	3208	1.09	73.87	0.75	0.85
5	A'	3197	3197	2.80	57.05	0.35	0.52
6	A'	2963	2963	93.57	144.71	0.26	0.42
7	A'	1832	1832	284.02	102.00	0.35	0.52
8	A'	1678	1678	22.36	78.44	0.56	0.72
9	A'	1664	1664	9.21	8.76	0.59	0.74
10	A'	1525	1525	0.98	1.39	0.45	0.62
11	A'	1486	1486	11.41	1.60	0.30	0.46
12	A'	1411	1411	11.91	1.62	0.62	0.77
13	A'	1354	1354	6.17	1.59	0.74	0.85
14	A'	1321	1321	15.73	1.49	0.28	0.44
15	A'	1236	1236	57.95	34.13	0.17	0.29
16	A'	1179	1179	12.68	7.93	0.18	0.31
17	A'	1168	1168	0.85	5.74	0.75	0.86
18	A'	1102	1102	5.00	0.97	0.07	0.14
19	A'	1052	1052	2.43	22.09	0.04	0.07
20	A'	1015	1015	0.09	27.35	0.04	0.07
21	A'	843	843	33.90	12.60	0.07	0.13
22	A'	658	658	24.64	2.77	0.28	0.44
23	A'	623	623	0.54	4.35	0.75	0.86
24	A'	444	444	0.20	5.36	0.20	0.34
25	A'	223	223	8.47	0.60	0.43	0.60
26	A"	1047	1047	1.41	1.50	0.75	0.86
27	A"	1028	1028	0.10	0.12	0.75	0.86
28	A"	1011	1011	0.00	0.04	0.75	0.86
29	A"	953	953	1.34	0.41	0.75	0.86
30	A"	875	875	0.01	0.17	0.75	0.86
31	A"	769	769	41.23	0.20	0.75	0.86
32	A"	714	714	37.58	0.01	0.75	0.86
33	A"	472	472	7.98	0.12	0.75	0.86
34	A"	419	419	0.12	0.00	0.75	0.86
35	A"	239	239	8.35	0.85	0.75	0.86
36	A"	119	119	5.03	1.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.041	-0.364
C3	-0.745	-1.722
C4	0.587	-2.148
C5	1.626	-1.217
C6	1.330	0.145
C7	-0.300	2.025
O8	-1.415	2.489
H9	0.592	2.692
H10	-2.069	-0.003
H11	-1.550	-2.456
H12	0.815	-3.213
H13	2.661	-1.554
H14	2.132	0.884

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3997	2.4113	2.7815	2.4171	1.3966	1.4844	2.3838	2.2020	2.1474	3.4010	3.8710	3.4057	2.1553
C2	1.3997		1.3899	2.4153	2.8004	2.4254	2.5016	2.8778	3.4652	1.0892	2.1531	3.4004	3.8892	3.4104
C3	2.4113	1.3899		1.3988	2.4243	2.7915	3.7735	4.2643	4.6123	2.1695	1.0890	2.1582	3.4108	3.8825
C4	2.7815	2.4153	1.3988		1.3944	2.4099	4.2658	5.0509	4.8398	3.4139	2.1590	1.0895	2.1574	3.4028
C5	2.4171	2.8004	2.4243	1.3944		1.3940	3.7709	4.7946	4.0439	3.8894	3.4086	2.1541	1.0888	2.1616
C6	1.3966	2.4254	2.7915	2.4099	1.3940		2.4880	3.6101	2.6520	3.4023	3.8805	3.3972	2.1584	1.0910
C7	1.4844	2.5016	3.7735	4.2658	3.7709	2.4880		1.2086	1.1133	2.6917	4.6524	5.3553	4.6450	2.6863
O8	2.3838	2.8778	4.2643	5.0509	4.7946	3.6101	1.2086		2.0173	2.5769	4.9474	6.1230	5.7417	3.8940
H9	2.2020	3.4652	4.6123	4.8398	4.0439	2.6520	1.1133	2.0173		3.7875	5.5760	5.9094	4.7236	2.3755
H10	2.1474	1.0892	2.1695	3.4139	3.8894	3.4023	2.6917	2.5769	3.7875		2.5075	4.3152	4.9782	4.2942
H11	3.4010	2.1531	1.0890	2.1590	3.4086	3.8805	4.6524	4.9474	5.5760	2.5075		2.4828	4.3065	4.9715
H12	3.8710	3.4004	2.1582	1.0895	2.1541	3.3972	5.3553	6.1230	5.9094	4.3152	2.4828		2.4822	4.3037
H13	3.4057	3.8892	3.4108	2.1574	1.0888	2.1584	4.6450	5.7417	4.7236	4.9782	4.3065	2.4822		2.4947
H14	2.1553	3.4104	3.8825	3.4028	2.1616	1.0910	2.6863	3.8940	2.3755	4.2942	4.9715	4.3037	2.4947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.626	C1	C2	H10	118.730
C1	C6	C5	120.026	C1	C6	H14	119.581
C1	C7	O8	124.234	C1	C7	H9	115.174
C2	C1	C6	120.305	C2	C1	C7	120.283
C2	C3	C4	120.011	C2	C3	H11	120.094
C3	C2	H10	121.643	C3	C4	C5	120.439
C3	C4	H12	119.784	C4	C3	H11	119.895
C4	C5	C6	119.594	C4	C5	H13	120.143
C5	C4	H12	119.778	C5	C6	H14	120.393
C6	C1	C7	119.412	C6	C5	H13	120.263
O8	C7	H9	120.592

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: M06-2X/aug-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	1.654
2	C	0.671
3	C	0.434
4	C	0.520
5	C	0.349
6	C	0.551
7	C	0.901
8	O	-0.551
9	H	-0.504
10	H	-0.943
11	H	-0.715
12	H	-0.703
13	H	-0.717
14	H	-0.948

	x	y	z	Total
	2.337	-2.366	0.000	3.326
CHELPG
AIM
ESP

	x	y	z
x	14.050	-1.128	0.000
y	-1.128	16.368	0.000
z	0.000	0.000	7.307

<r²>	261.919
(<r²>)^1/2	16.184

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)