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	hartrees
Energy at 0K	-345.439091
Energy at 298.15K
HF Energy	-345.439091
Nuclear repulsion energy	321.243896

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'	3241	3086	9.36	301.30	0.11	0.21
2	A'	3235	3081	8.63	35.18	0.31	0.47
3	A'	3227	3073	6.70	89.66	0.75	0.86
4	A'	3215	3062	1.22	75.79	0.74	0.85
5	A'	3202	3049	4.51	60.41	0.38	0.56
6	A'	2970	2828	104.25	138.43	0.30	0.47
7	A'	1848	1760	293.22	107.29	0.36	0.53
8	A'	1684	1603	23.49	84.65	0.57	0.73
9	A'	1669	1589	8.74	9.24	0.61	0.76
10	A'	1539	1466	0.92	1.44	0.45	0.62
11	A'	1500	1428	10.99	1.18	0.29	0.45
12	A'	1429	1361	11.15	2.83	0.68	0.81
13	A'	1359	1294	5.57	1.46	0.72	0.84
14	A'	1336	1272	16.46	1.60	0.34	0.51
15	A'	1240	1181	60.03	32.48	0.20	0.33
16	A'	1191	1134	15.15	8.88	0.17	0.29
17	A'	1180	1124	0.97	6.58	0.75	0.86
18	A'	1109	1056	4.73	0.86	0.11	0.20
19	A'	1056	1006	2.01	18.65	0.04	0.08
20	A'	1018	969	0.09	29.05	0.04	0.07
21	A'	844	804	34.41	11.73	0.09	0.16
22	A'	659	628	25.32	3.01	0.33	0.50
23	A'	625	595	0.54	5.66	0.75	0.86
24	A'	444	423	0.20	5.13	0.25	0.41
25	A'	222	211	8.46	0.76	0.49	0.66
26	A"	1044	994	1.57	3.99	0.75	0.86
27	A"	1029	980	0.09	0.30	0.75	0.86
28	A"	1014	965	0.04	0.06	0.75	0.86
29	A"	954	908	1.49	0.37	0.75	0.86
30	A"	879	837	0.01	0.01	0.75	0.86
31	A"	764	727	66.29	0.17	0.75	0.86
32	A"	700	667	22.26	0.01	0.75	0.86
33	A"	459	437	7.13	0.20	0.75	0.86
34	A"	416	396	0.09	0.01	0.75	0.86
35	A"	234	223	9.05	1.24	0.75	0.86
36	A"	118	112	5.26	1.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.040	-0.365
C3	-0.744	-1.722
C4	0.588	-2.146
C5	1.626	-1.216
C6	1.330	0.146
C7	-0.300	2.023
O8	-1.418	2.488
H9	0.587	2.689
H10	-2.065	-0.005
H11	-1.545	-2.454
H12	0.816	-3.208
H13	2.658	-1.550
H14	2.130	0.883

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3988	2.4103	2.7801	2.4156	1.3961	1.4830	2.3843	2.1981	2.1434	3.3963	3.8658	3.4007	2.1523
C2	1.3988		1.3894	2.4139	2.7987	2.4242	2.4996	2.8772	3.4601	1.0858	2.1493	3.3957	3.8838	3.4063
C3	2.4103	1.3894		1.3979	2.4231	2.7905	3.7711	4.2634	4.6073	2.1665	1.0853	2.1543	3.4063	3.8781
C4	2.7801	2.4139	1.3979		1.3940	2.4089	4.2631	5.0497	4.8353	3.4095	2.1554	1.0857	2.1542	3.3987
C5	2.4156	2.7987	2.4231	1.3940		1.3931	3.7683	4.7937	4.0403	3.8842	3.4042	2.1506	1.0851	2.1580
C6	1.3961	2.4242	2.7905	2.4089	1.3931		2.4865	3.6104	2.6494	3.3978	3.8758	3.3926	2.1541	1.0877
C7	1.4830	2.4996	3.7711	4.2631	3.7683	2.4865		1.2100	1.1098	2.6880	4.6466	5.3488	4.6391	2.6843
O8	2.3843	2.8772	4.2634	5.0497	4.7937	3.6104	1.2100		2.0151	2.5753	4.9432	6.1181	5.7374	3.8935
H9	2.1981	3.4601	4.6073	4.8353	4.0403	2.6494	1.1098	2.0151		3.7802	5.5672	5.9012	4.7178	2.3749
H10	2.1434	1.0858	2.1665	3.4095	3.8842	3.3978	2.6880	2.5753	3.7802		2.5033	4.3080	4.9694	4.2872
H11	3.3963	2.1493	1.0853	2.1554	3.4042	3.8758	4.6466	4.9432	5.5672	2.5033		2.4788	4.2995	4.9634
H12	3.8658	3.3957	2.1543	1.0857	2.1506	3.3926	5.3488	6.1181	5.9012	4.3080	2.4788		2.4783	4.2964
H13	3.4007	3.8838	3.4063	2.1542	1.0851	2.1541	4.6391	5.7374	4.7178	4.9694	4.2995	2.4783		2.4896
H14	2.1523	3.4063	3.8781	3.3987	2.1580	1.0877	2.6843	3.8935	2.3749	4.2872	4.9634	4.2964	2.4896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.638	C1	C2	H10	118.695
C1	C6	C5	120.007	C1	C6	H14	119.601
C1	C7	O8	124.274	C1	C7	H9	115.181
C2	C1	C6	120.308	C2	C1	C7	120.275
C2	C3	C4	119.999	C2	C3	H11	120.072
C3	C2	H10	121.667	C3	C4	C5	120.435
C3	C4	H12	119.791	C4	C3	H11	119.930
C4	C5	C6	119.614	C4	C5	H13	120.159
C5	C4	H12	119.774	C5	C6	H14	120.392
C6	C1	C7	119.417	C6	C5	H13	120.227
O8	C7	H9	120.545

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: M06-2X/6-31+G**

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	0.336
2	C	0.185
3	C	-0.168
4	C	-0.130
5	C	-0.123
6	C	-0.681
7	C	-0.006
8	O	-0.373
9	H	0.123
10	H	0.191
11	H	0.163
12	H	0.161
13	H	0.162
14	H	0.159

	x	y	z	Total
	2.382	-2.404	0.000	3.384
CHELPG
AIM
ESP

	x	y	z
x	13.695	-1.145	0.000
y	-1.145	15.699	0.000
z	0.000	0.000	6.521

<r²>	261.740
(<r²>)^1/2	16.178

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)