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	hartrees
Energy at 0K	-344.997287
Energy at 298.15K
HF Energy	-344.744791
Nuclear repulsion energy	318.855944

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'	3240	3240	15.19	242.23	0.10	0.19
2	A'	3232	3232	17.28	38.83	0.24	0.38
3	A'	3221	3221	15.04	82.75	0.74	0.85
4	A'	3209	3209	1.48	75.20	0.72	0.84
5	A'	3195	3195	6.64	47.20	0.47	0.64
6	A'	2987	2987	118.39	124.25	0.28	0.43
7	A'	1673	1673	83.79	28.46	0.27	0.43
8	A'	1658	1658	38.39	103.96	0.50	0.67
9	A'	1628	1628	64.39	46.31	0.43	0.60
10	A'	1552	1552	0.21	0.97	0.22	0.36
11	A'	1511	1511	18.68	4.97	0.29	0.44
12	A'	1442	1442	5.16	6.56	0.37	0.54
13	A'	1390	1390	7.09	2.05	0.74	0.85
14	A'	1372	1372	11.18	1.36	0.54	0.70
15	A'	1260	1260	49.81	19.73	0.29	0.45
16	A'	1233	1233	9.63	5.57	0.28	0.43
17	A'	1229	1229	15.56	12.33	0.43	0.60
18	A'	1124	1124	3.62	0.58	0.50	0.67
19	A'	1062	1062	2.42	2.50	0.14	0.24
20	A'	1034	1034	1.03	34.35	0.12	0.21
21	A'	851	851	26.28	12.44	0.17	0.29
22	A'	669	669	24.47	3.77	0.39	0.57
23	A'	648	648	0.48	5.28	0.75	0.86
24	A'	452	452	0.07	6.47	0.35	0.51
25	A'	224	224	8.73	0.99	0.59	0.74
26	A"	1023	1023	1.72	7.70	0.75	0.86
27	A"	988	988	0.02	0.15	0.75	0.86
28	A"	978	978	0.14	0.02	0.75	0.86
29	A"	936	936	1.28	1.22	0.75	0.86
30	A"	873	873	0.08	5.13	0.75	0.86
31	A"	760	760	72.55	1.54	0.75	0.86
32	A"	687	687	10.48	0.11	0.75	0.86
33	A"	468	468	6.13	0.38	0.75	0.86
34	A"	420	420	0.11	0.04	0.75	0.86
35	A"	241	241	8.61	1.85	0.75	0.86
36	A"	124	124	5.33	2.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.040	-0.373
C3	-0.735	-1.737
C4	0.608	-2.158
C5	1.646	-1.213
C6	1.342	0.154
C7	-0.308	2.023
O8	-1.464	2.501
H9	0.568	2.696
H10	-2.067	-0.022
H11	-1.533	-2.472
H12	0.842	-3.218
H13	2.680	-1.542
H14	2.139	0.893

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4096	2.4299	2.8042	2.4337	1.4073	1.4765	2.4156	2.1916	2.1524	3.4147	3.8897	3.4178	2.1622
C2	1.4096		1.3980	2.4293	2.8139	2.4386	2.5052	2.9049	3.4642	1.0852	2.1566	3.4112	3.8990	3.4216
C3	2.4299	1.3980		1.4068	2.4373	2.8082	3.7844	4.3003	4.6203	2.1713	1.0852	2.1630	3.4202	3.8956
C4	2.8042	2.4293	1.4068		1.4037	2.4260	4.2807	5.0990	4.8545	3.4226	2.1633	1.0855	2.1622	3.4141
C5	2.4337	2.8139	2.4373	1.4037		1.4009	3.7808	4.8442	4.0554	3.8989	3.4187	2.1601	1.0851	2.1635
C6	1.4073	2.4386	2.8082	2.4260	1.4009		2.4930	3.6575	2.6572	3.4127	3.8933	3.4091	2.1604	1.0875
C7	1.4765	2.5052	3.7844	4.2807	3.7808	2.4930		1.2504	1.1043	2.6977	4.6593	5.3662	4.6517	2.6957
O8	2.4156	2.9049	4.3003	5.0990	4.8442	3.6575	1.2504		2.0406	2.5944	4.9737	6.1664	5.7891	3.9454
H9	2.1916	3.4642	4.6203	4.8545	4.0554	2.6572	1.1043	2.0406		3.7854	5.5787	5.9206	4.7350	2.3918
H10	2.1524	1.0852	2.1713	3.4226	3.8989	3.4127	2.6977	2.5944	3.7854		2.5074	4.3212	4.9840	4.3044
H11	3.4147	2.1566	1.0852	2.1633	3.4187	3.8933	4.6593	4.9737	5.5787	2.5074		2.4889	4.3144	4.9808
H12	3.8897	3.4112	2.1630	1.0855	2.1601	3.4091	5.3662	6.1664	5.9206	4.3212	2.4889		2.4881	4.3112
H13	3.4178	3.8990	3.4202	2.1622	1.0851	2.1604	4.6517	5.7891	4.7350	4.9840	4.3144	2.4881		2.4940
H14	2.1622	3.4216	3.8956	3.4141	2.1635	1.0875	2.6957	3.9454	2.3918	4.3044	4.9808	4.3112	2.4940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.882	C1	C2	H10	118.679
C1	C6	C5	120.134	C1	C6	H14	119.603
C1	C7	O8	124.501	C1	C7	H9	115.492
C2	C1	C6	119.929	C2	C1	C7	120.445
C2	C3	C4	120.027	C2	C3	H11	120.047
C3	C2	H10	121.439	C3	C4	C5	120.271
C3	C4	H12	119.876	C4	C3	H11	119.926
C4	C5	C6	119.758	C4	C5	H13	120.090
C5	C4	H12	119.853	C5	C6	H14	120.263
C6	C1	C7	119.627	C6	C5	H13	120.152
O8	C7	H9	120.007

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/6-31G

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	-0.002
2	C	-0.128
3	C	-0.144
4	C	-0.125
5	C	-0.145
6	C	-0.152
7	C	0.182
8	O	-0.401
9	H	0.122
10	H	0.183
11	H	0.153
12	H	0.152
13	H	0.152
14	H	0.156

	x	y	z	Total
	2.484	-2.545	0.000	3.556
CHELPG
AIM
ESP

	x	y	z
x	12.439	-1.256	0.000
y	-1.256	14.584	-0.000
z	0.000	-0.000	3.417

<r²>	264.990
(<r²>)^1/2	16.279

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)