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	hartrees
Energy at 0K	-345.530329
Energy at 298.15K
HF Energy	-345.530329
Nuclear repulsion energy	321.040145

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	3098	8.43	244.64	0.10	0.18
2	A'	3227	3092	9.20	82.31	0.14	0.25
3	A'	3217	3082	9.87	80.20	0.75	0.86
4	A'	3205	3072	1.05	81.08	0.69	0.82
5	A'	3195	3062	3.30	44.88	0.40	0.57
6	A'	2930	2808	106.30	139.98	0.28	0.44
7	A'	1797	1722	289.14	113.11	0.35	0.52
8	A'	1670	1601	31.09	93.11	0.56	0.72
9	A'	1653	1584	12.31	11.15	0.56	0.72
10	A'	1523	1460	1.44	1.14	0.50	0.67
11	A'	1485	1423	12.79	2.03	0.31	0.48
12	A'	1413	1354	7.46	2.36	0.53	0.70
13	A'	1389	1331	7.55	0.80	0.75	0.86
14	A'	1326	1270	15.19	1.37	0.30	0.47
15	A'	1237	1185	61.44	31.85	0.18	0.31
16	A'	1184	1134	16.39	8.11	0.13	0.23
17	A'	1178	1129	1.70	6.24	0.71	0.83
18	A'	1104	1058	5.76	1.11	0.08	0.15
19	A'	1052	1008	2.78	22.50	0.04	0.07
20	A'	1014	972	0.16	28.88	0.04	0.07
21	A'	844	809	31.57	13.55	0.06	0.12
22	A'	659	632	23.60	2.83	0.29	0.45
23	A'	623	597	0.55	4.50	0.75	0.85
24	A'	443	424	0.22	5.95	0.21	0.34
25	A'	216	207	8.34	0.60	0.44	0.61
26	A"	1040	996	1.21	1.38	0.75	0.86
27	A"	1012	970	0.01	0.04	0.75	0.86
28	A"	1000	958	0.00	0.05	0.75	0.86
29	A"	946	906	1.33	0.55	0.75	0.86
30	A"	866	830	0.00	0.38	0.75	0.86
31	A"	766	734	42.68	0.37	0.75	0.86
32	A"	707	678	35.71	0.02	0.75	0.86
33	A"	470	450	7.44	0.14	0.75	0.86
34	A"	417	400	0.11	0.00	0.75	0.86
35	A"	240	230	7.67	0.81	0.75	0.86
36	A"	121	116	4.73	1.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.043	-0.362
C3	-0.753	-1.720
C4	0.577	-2.151
C5	1.619	-1.225
C6	1.328	0.137
C7	-0.289	2.022
O8	-1.400	2.505
H9	0.613	2.678
H10	-2.070	0.001
H11	-1.561	-2.451
H12	0.800	-3.218
H13	2.653	-1.566
H14	2.135	0.872

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4007	2.4131	2.7843	2.4189	1.3981	1.4778	2.3859	2.1927	2.1478	3.4026	3.8740	3.4075	2.1557
C2	1.4007		1.3888	2.4139	2.7984	2.4238	2.5004	2.8885	3.4616	1.0889	2.1522	3.3993	3.8875	3.4092
C3	2.4131	1.3888		1.3981	2.4228	2.7895	3.7706	4.2737	4.6051	2.1667	1.0893	2.1579	3.4097	3.8803
C4	2.7843	2.4139	1.3981		1.3941	2.4086	4.2620	5.0581	4.8294	3.4113	2.1585	1.0897	2.1573	3.4008
C5	2.4189	2.7984	2.4228	1.3941		1.3926	3.7657	4.7981	4.0306	3.8870	3.4075	2.1543	1.0891	2.1592
C6	1.3981	2.4238	2.7895	2.4086	1.3926		2.4836	3.6125	2.6399	3.4014	3.8788	3.3961	2.1572	1.0908
C7	1.4778	2.5004	3.7706	4.2620	3.7657	2.4836		1.2115	1.1148	2.6944	4.6502	5.3517	4.6395	2.6828
O8	2.3859	2.8885	4.2737	5.0581	4.7981	3.6125	1.2115		2.0201	2.5921	4.9580	6.1307	5.7440	3.8938
H9	2.1927	3.4616	4.6051	4.8294	4.0306	2.6399	1.1148	2.0201		3.7903	5.5704	5.8988	4.7087	2.3623
H10	2.1478	1.0889	2.1667	3.4113	3.8870	3.4014	2.6944	2.5921	3.7903		2.5038	4.3124	4.9761	4.2943
H11	3.4026	2.1522	1.0893	2.1585	3.4075	3.8788	4.6502	4.9580	5.5704	2.5038		2.4824	4.3058	4.9696
H12	3.8740	3.3993	2.1579	1.0897	2.1543	3.3961	5.3517	6.1307	5.8988	4.3124	2.4824		2.4825	4.3017
H13	3.4075	3.8875	3.4097	2.1573	1.0891	2.1572	4.6395	5.7440	4.7087	4.9761	4.3058	2.4825		2.4917
H14	2.1557	3.4092	3.8803	3.4008	2.1592	1.0908	2.6828	3.8938	2.3623	4.2943	4.9696	4.3017	2.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.784	C1	C2	H10	118.713
C1	C6	C5	120.180	C1	C6	H14	119.512
C1	C7	O8	124.740	C1	C7	H9	114.783
C2	C1	C6	119.997	C2	C1	C7	120.580
C2	C3	C4	120.032	C2	C3	H11	120.083
C3	C2	H10	121.503	C3	C4	C5	120.391
C3	C4	H12	119.800	C4	C3	H11	119.885
C4	C5	C6	119.615	C4	C5	H13	120.136
C5	C4	H12	119.809	C5	C6	H14	120.308
C6	C1	C7	119.423	C6	C5	H13	120.249
O8	C7	H9	120.477

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: mPW1PW91/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	1.763
2	C	0.381
3	C	0.447
4	C	0.277
5	C	0.346
6	C	0.305
7	C	0.654
8	O	-0.604
9	H	-0.382
10	H	-0.741
11	H	-0.572
12	H	-0.558
13	H	-0.576
14	H	-0.741

	x	y	z	Total
	2.348	-2.571	0.000	3.482
CHELPG
AIM
ESP

	x	y	z
x	14.131	-1.227	0.000
y	-1.227	16.806	0.000
z	0.000	0.000	7.380

<r²>	261.935
(<r²>)^1/2	16.184

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)