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	hartrees
Energy at 0K	-345.577782
Energy at 298.15K
HF Energy	-345.577782
Nuclear repulsion energy	319.317195

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'	3114	3114	10.11	254.96	0.10	0.18
2	A'	3108	3108	14.43	106.00	0.14	0.25
3	A'	3098	3098	14.06	91.62	0.75	0.86
4	A'	3088	3088	0.89	86.30	0.68	0.81
5	A'	3078	3078	4.74	47.98	0.40	0.57
6	A'	2778	2778	127.50	163.17	0.30	0.46
7	A'	1678	1678	257.86	109.07	0.36	0.53
8	A'	1573	1573	36.36	102.36	0.56	0.71
9	A'	1557	1557	15.04	15.63	0.54	0.70
10	A'	1476	1476	1.48	1.10	0.65	0.79
11	A'	1444	1444	12.52	3.34	0.28	0.44
12	A'	1380	1380	2.72	2.74	0.29	0.45
13	A'	1320	1320	3.91	1.17	0.69	0.81
14	A'	1301	1301	17.00	0.56	0.31	0.47
15	A'	1184	1184	40.39	16.73	0.26	0.41
16	A'	1158	1158	5.25	5.23	0.39	0.56
17	A'	1154	1154	41.79	18.64	0.21	0.35
18	A'	1071	1071	4.34	0.71	0.12	0.21
19	A'	1014	1014	3.54	7.83	0.04	0.07
20	A'	991	991	1.04	46.99	0.04	0.08
21	A'	813	813	30.77	16.61	0.06	0.11
22	A'	644	644	20.93	2.74	0.29	0.45
23	A'	615	615	0.28	4.62	0.74	0.85
24	A'	429	429	0.34	7.41	0.20	0.33
25	A'	214	214	7.00	0.56	0.41	0.58
26	A"	997	997	1.10	1.15	0.75	0.86
27	A"	985	985	0.46	0.52	0.75	0.86
28	A"	973	973	0.00	0.09	0.75	0.86
29	A"	917	917	0.92	0.65	0.75	0.86
30	A"	842	842	0.01	0.28	0.75	0.86
31	A"	743	743	42.98	0.39	0.75	0.86
32	A"	686	686	26.39	0.01	0.75	0.86
33	A"	453	453	6.05	0.23	0.75	0.86
34	A"	405	405	0.08	0.01	0.75	0.86
35	A"	229	229	6.37	1.01	0.75	0.86
36	A"	112	112	4.24	1.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.051	-0.364
C3	-0.765	-1.728
C4	0.569	-2.168
C5	1.619	-1.241
C6	1.334	0.128
C7	-0.278	2.034
O8	-1.392	2.541
H9	0.636	2.676
H10	-2.076	-0.001
H11	-1.575	-2.455
H12	0.788	-3.234
H13	2.651	-1.585
H14	2.142	0.858

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4090	2.4268	2.8011	2.4325	1.4065	1.4859	2.4087	2.1959	2.1544	3.4145	3.8893	3.4192	2.1610
C2	1.4090		1.3942	2.4248	2.8101	2.4346	2.5195	2.9246	3.4769	1.0875	2.1558	3.4087	3.8979	3.4190
C3	2.4268	1.3942		1.4045	2.4330	2.8015	3.7941	4.3150	4.6222	2.1688	1.0880	2.1628	3.4186	3.8911
C4	2.8011	2.4248	1.4045		1.4005	2.4196	4.2869	5.1007	4.8449	3.4196	2.1628	1.0882	2.1618	3.4104
C5	2.4325	2.8101	2.4330	1.4005		1.3980	3.7850	4.8336	4.0387	3.8975	3.4165	2.1594	1.0878	2.1630
C6	1.4065	2.4346	2.8015	2.4196	1.3980		2.4967	3.6399	2.6424	3.4120	3.8894	3.4057	2.1606	1.0897
C7	1.4859	2.5195	3.7941	4.2869	3.7850	2.4967		1.2230	1.1173	2.7155	4.6728	5.3751	4.6560	2.6914
O8	2.4087	2.9246	4.3150	5.1007	4.8336	3.6399	1.2230		2.0321	2.6323	4.9993	6.1724	5.7760	3.9141
H9	2.1959	3.4769	4.6222	4.8449	4.0387	2.6424	1.1173	2.0321		3.8110	5.5874	5.9124	4.7136	2.3614
H10	2.1544	1.0875	2.1688	3.4196	3.8975	3.4120	2.7155	2.6323	3.8110		2.5049	4.3192	4.9852	4.3050
H11	3.4145	2.1558	1.0880	2.1628	3.4165	3.8894	4.6728	4.9993	5.5874	2.5049		2.4875	4.3140	4.9791
H12	3.8893	3.4087	2.1628	1.0882	2.1594	3.4057	5.3751	6.1724	5.9124	4.3192	2.4875		2.4880	4.3102
H13	3.4192	3.8979	3.4186	2.1618	1.0878	2.1606	4.6560	5.7760	4.7136	4.9852	4.3140	2.4880		2.4951
H14	2.1610	3.4190	3.8911	3.4104	2.1630	1.0897	2.6914	3.9141	2.3614	4.3050	4.9791	4.3102	2.4951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.927	C1	C2	H10	118.737
C1	C6	C5	120.308	C1	C6	H14	119.394
C1	C7	O8	125.261	C1	C7	H9	114.282
C2	C1	C6	119.702	C2	C1	C7	120.972
C2	C3	C4	120.079	C2	C3	H11	120.066
C3	C2	H10	121.336	C3	C4	C5	120.310
C3	C4	H12	119.834	C4	C3	H11	119.855
C4	C5	C6	119.674	C4	C5	H13	120.110
C5	C4	H12	119.856	C5	C6	H14	120.297
C6	C1	C7	119.326	C6	C5	H13	120.216
O8	C7	H9	120.457

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/daug-cc-pVTZ

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	1.048
2	C	0.106
3	C	-0.778
4	C	-0.274
5	C	-0.329
6	C	-0.533
7	C	-0.113
8	O	-1.062
9	H	0.546
10	H	0.266
11	H	0.273
12	H	0.243
13	H	0.479
14	H	0.129

	x	y	z	Total
	2.256	-2.702	0.000	3.520
CHELPG
AIM
ESP

	x	y	z
x	14.846	-1.321	0.000
y	-1.321	18.024	0.000
z	0.000	0.000	7.673

<r²>	265.453
(<r²>)^1/2	16.293

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)