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	hartrees
Energy at 0K	-345.019788
Energy at 298.15K	-345.012357
HF Energy	-343.433510
Nuclear repulsion energy	323.224515

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'	3405	3208	5.82	116.34	0.15	0.26
2	A'	3390	3194	23.67	164.05	0.11	0.20
3	A'	3379	3183	26.15	67.93	0.75	0.86
4	A'	3365	3170	4.06	89.54	0.70	0.82
5	A'	3354	3160	6.89	43.86	0.49	0.66
6	A'	3161	2978	114.40	104.12	0.30	0.46
7	A'	2003	1888	333.34	76.34	0.33	0.50
8	A'	1808	1703	23.11	76.21	0.55	0.71
9	A'	1786	1683	8.85	6.99	0.64	0.78
10	A'	1667	1571	0.68	0.53	0.33	0.50
11	A'	1621	1528	11.38	0.61	0.23	0.37
12	A'	1558	1468	18.47	3.33	0.75	0.86
13	A'	1465	1381	17.35	1.79	0.59	0.74
14	A'	1355	1277	15.63	1.82	0.21	0.35
15	A'	1319	1243	43.06	19.59	0.29	0.45
16	A'	1290	1216	21.94	10.16	0.19	0.32
17	A'	1231	1160	6.79	8.66	0.71	0.83
18	A'	1181	1113	0.40	0.47	0.61	0.76
19	A'	1125	1060	0.48	7.05	0.12	0.21
20	A'	1091	1028	0.51	27.84	0.10	0.19
21	A'	897	845	38.34	9.96	0.15	0.27
22	A'	707	666	33.83	2.28	0.35	0.52
23	A'	675	636	0.90	5.61	0.75	0.86
24	A'	473	445	0.08	4.17	0.33	0.49
25	A'	240	227	9.95	0.75	0.56	0.71
26	A"	1152	1086	0.05	8.78	0.75	0.86
27	A"	1134	1069	0.02	0.49	0.75	0.86
28	A"	1113	1048	0.13	0.06	0.75	0.86
29	A"	1052	992	2.74	0.31	0.75	0.86
30	A"	963	907	0.03	2.85	0.75	0.86
31	A"	841	792	60.41	0.83	0.75	0.86
32	A"	763	719	22.95	0.23	0.75	0.86
33	A"	507	478	5.81	0.23	0.75	0.86
34	A"	458	432	0.20	0.03	0.75	0.86
35	A"	252	238	10.07	1.93	0.75	0.86
36	A"	127	120	8.24	1.87	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.034	-0.368
C3	-0.730	-1.725
C4	0.603	-2.146
C5	1.635	-1.207
C6	1.334	0.153
C7	-0.312	2.018
O8	-1.448	2.481
H9	0.568	2.693
H10	-2.062	-0.018
H11	-1.532	-2.458
H12	0.837	-3.207
H13	2.670	-1.536
H14	2.134	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3989	2.4125	2.7866	2.4178	1.3990	1.4766	2.3945	2.1936	2.1451	3.3970	3.8731	3.4030	2.1574
C2	1.3989		1.3905	2.4166	2.7972	2.4244	2.4925	2.8793	3.4549	1.0860	2.1481	3.4002	3.8834	3.4088
C3	2.4125	1.3905		1.3979	2.4210	2.7905	3.7660	4.2671	4.6049	2.1650	1.0861	2.1572	3.4055	3.8790
C4	2.7866	2.4166	1.3979		1.3954	2.4125	4.2632	5.0616	4.8395	3.4102	2.1573	1.0865	2.1556	3.4014
C5	2.4178	2.7972	2.4210	1.3954		1.3926	3.7667	4.8071	4.0434	3.8830	3.4047	2.1532	1.0862	2.1565
C6	1.3990	2.4244	2.7905	2.4125	1.3926		2.4874	3.6281	2.6534	3.4000	3.8766	3.3964	2.1529	1.0885
C7	1.4766	2.4925	3.7660	4.2632	3.7667	2.4874		1.2272	1.1094	2.6842	4.6386	5.3497	4.6387	2.6932
O8	2.3945	2.8793	4.2671	5.0616	4.8071	3.6281	1.2272		2.0274	2.5732	4.9395	6.1303	5.7528	3.9195
H9	2.1936	3.4549	4.6049	4.8395	4.0434	2.6534	1.1094	2.0274		3.7769	5.5624	5.9064	4.7223	2.3876
H10	2.1451	1.0860	2.1650	3.4102	3.8830	3.4000	2.6842	2.5732	3.7769		2.4966	4.3100	4.9692	4.2931
H11	3.3970	2.1481	1.0861	2.1573	3.4047	3.8766	4.6386	4.9395	5.5624	2.4966		2.4850	4.3020	4.9651
H12	3.8731	3.4002	2.1572	1.0865	2.1532	3.3964	5.3497	6.1303	5.9064	4.3100	2.4850		2.4805	4.2982
H13	3.4030	3.8834	3.4055	2.1556	1.0862	2.1529	4.6387	5.7528	4.7223	4.9692	4.3020	2.4805		2.4849
H14	2.1574	3.4088	3.8790	3.4014	2.1565	1.0885	2.6932	3.9195	2.3876	4.2931	4.9651	4.2982	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.893	C1	C2	H10	119.007
C1	C6	C5	120.227	C1	C6	H14	119.839
C1	C7	O8	124.547	C1	C7	H9	115.018
C2	C1	C6	119.933	C2	C1	C7	120.276
C2	C3	C4	119.935	C2	C3	H11	120.090
C3	C2	H10	121.100	C3	C4	C5	120.415
C3	C4	H12	119.786	C4	C3	H11	119.975
C4	C5	C6	119.597	C4	C5	H13	120.212
C5	C4	H12	119.799	C5	C6	H14	119.934
C6	C1	C7	119.791	C6	C5	H13	120.191
O8	C7	H9	120.434

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: G3MP2

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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: G3MP2

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)