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	hartrees
Energy at 0K	-344.039333
Energy at 298.15K
HF Energy	-343.289497
Nuclear repulsion energy	316.805373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3053	18.06
2	A'	3204	3044	19.67
3	A'	3193	3034	11.30
4	A'	3182	3023	0.68
5	A'	3165	3007	7.88
6	A'	2980	2832	115.41
7	A'	1639	1557	24.10
8	A'	1635	1554	19.43
9	A'	1601	1521	52.62
10	A'	1537	1460	0.94
11	A'	1496	1422	14.43
12	A'	1438	1366	2.01
13	A'	1392	1322	1.91
14	A'	1369	1300	13.55
15	A'	1252	1189	41.23
16	A'	1233	1171	8.08
17	A'	1229	1167	9.65
18	A'	1116	1060	2.62
19	A'	1053	1000	2.83
20	A'	1021	970	1.34
21	A'	840	798	26.48
22	A'	662	629	20.40
23	A'	640	608	0.70
24	A'	446	423	0.08
25	A'	224	213	8.25
26	A"	979	930	1.34
27	A"	875	831	0.09
28	A"	868	825	0.21
29	A"	851	808	0.29
30	A"	817	776	0.25
31	A"	714	678	90.93
32	A"	483	459	1.10
33	A"	433	411	4.61
34	A"	395	375	0.09
35	A"	223	212	7.90
36	A"	108	103	5.80

Atom	x (Å)	y (Å)
C1	0.000	0.581
C2	-1.046	-0.374
C3	-0.738	-1.748
C4	0.612	-2.174
C5	1.655	-1.222
C6	1.349	0.155
C7	-0.306	2.037
O8	-1.474	2.519
H9	0.569	2.716
H10	-2.080	-0.026
H11	-1.541	-2.486
H12	0.846	-3.239
H13	2.694	-1.551
H14	2.153	0.896

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4169	2.4431	2.8223	2.4472	1.4148	1.4875	2.4344	2.2094	2.1670	3.4325	3.9130	3.4360	2.1757
C2	1.4169		1.4073	2.4466	2.8305	2.4530	2.5224	2.9246	3.4871	1.0911	2.1687	3.4334	3.9211	3.4420
C3	2.4431	1.4073		1.4154	2.4498	2.8243	3.8092	4.3294	4.6512	2.1827	1.0907	2.1761	3.4382	3.9177
C4	2.8223	2.4466	1.4154		1.4122	2.4430	4.3098	5.1352	4.8902	3.4435	2.1751	1.0907	2.1740	3.4354
C5	2.4472	2.8305	2.4498	1.4122		1.4104	3.8032	4.8764	4.0848	3.9214	3.4366	2.1731	1.0907	2.1760
C6	1.4148	2.4530	2.8243	2.4430	1.4104		2.5062	3.6818	2.6772	3.4339	3.9150	3.4312	2.1727	1.0934
C7	1.4875	2.5224	3.8092	4.3098	3.8032	2.5062		1.2633	1.1077	2.7211	4.6884	5.4005	4.6772	2.7105
O8	2.4344	2.9246	4.3294	5.1352	4.8764	3.6818	1.2633		2.0524	2.6162	5.0050	6.2078	5.8256	3.9730
H9	2.2094	3.4871	4.6512	4.8902	4.0848	2.6772	1.1077	2.0524		3.8129	5.6136	5.9616	4.7671	2.4124
H10	2.1670	1.0911	2.1827	3.4435	3.9214	3.4339	2.7211	2.6162	3.8129		2.5179	4.3459	5.0120	4.3323
H11	3.4325	2.1687	1.0907	2.1751	3.4366	3.9150	4.6884	5.0050	5.6136	2.5179		2.5036	4.3374	5.0084
H12	3.9130	3.4334	2.1761	1.0907	2.1731	3.4312	5.4005	6.2078	5.9616	4.3459	2.5036		2.5028	4.3369
H13	3.4360	3.9211	3.4382	2.1740	1.0907	2.1727	4.6772	5.8256	4.7671	5.0120	4.3374	2.5028		2.5066
H14	2.1757	3.4420	3.9177	3.4354	2.1760	1.0934	2.7105	3.9730	2.4124	4.3323	5.0084	4.3369	2.5066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.777	C1	C2	H10	118.976
C1	C6	C5	120.043	C1	C6	H14	119.780
C1	C7	O8	124.292	C1	C7	H9	115.939
C2	C1	C6	120.052	C2	C1	C7	120.541
C2	C3	C4	120.167	C2	C3	H11	119.954
C3	C2	H10	121.247	C3	C4	C5	120.081
C3	C4	H12	119.966	C4	C3	H11	119.879
C4	C5	C6	119.880	C4	C5	H13	120.044
C5	C4	H12	119.952	C5	C6	H14	120.177
C6	C1	C7	119.407	C6	C5	H13	120.076
O8	C7	H9	119.769

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)