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	hartrees
Energy at 0K	-344.680389
Energy at 298.15K
HF Energy	-343.536881
Nuclear repulsion energy	321.161255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3078	10.26
2	A'	3241	3072	8.75
3	A'	3232	3063	7.31
4	A'	3221	3053	0.67
5	A'	3209	3042	3.89
6	A'	2965	2810	109.40
7	A'	1743	1652	165.62
8	A'	1651	1565	13.61
9	A'	1635	1550	9.69
10	A'	1530	1451	0.48
11	A'	1494	1416	9.28
12	A'	1458	1382	3.08
13	A'	1433	1358	8.71
14	A'	1344	1274	11.79
15	A'	1240	1175	57.01
16	A'	1203	1140	10.95
17	A'	1196	1133	1.23
18	A'	1109	1051	3.94
19	A'	1049	994	1.68
20	A'	1004	951	0.46
21	A'	839	795	33.35
22	A'	661	626	18.43
23	A'	624	592	0.43
24	A'	440	417	0.46
25	A'	221	209	6.97
26	A"	968	918	0.03
27	A"	789	747	0.95
28	A"	732	694	0.14
29	A"	691	655	28.31
30	A"	623	591	62.72
31	A"	610	578	3.43
32	A"	186	176	6.99
33	A"	85	81	5.16
34	A"	264i	251i	0.02
35	A"	373i	354i	0.28
36	A"	1873i	1775i	0.58

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.043	-0.362
C3	-0.750	-1.719
C4	0.579	-2.152
C5	1.617	-1.223
C6	1.328	0.138
C7	-0.287	2.021
O8	-1.404	2.507
H9	0.609	2.670
H10	-2.066	-0.005
H11	-1.552	-2.447
H12	0.801	-3.212
H13	2.646	-1.561
H14	2.130	0.870

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3983	2.4079	2.7816	2.4140	1.3964	1.4804	2.3934	2.1883	2.1445	3.3916	3.8647	3.3968	2.1509
C2	1.3983		1.3889	2.4155	2.7966	2.4241	2.5003	2.8915	3.4537	1.0832	2.1460	3.3950	3.8795	3.4040
C3	2.4079	1.3889		1.3968	2.4182	2.7875	3.7691	4.2768	4.5955	2.1615	1.0830	2.1525	3.3994	3.8725
C4	2.7816	2.4155	1.3968		1.3932	2.4101	4.2618	5.0632	4.8226	3.4063	2.1508	1.0832	2.1503	3.3969
C5	2.4140	2.7966	2.4182	1.3932		1.3922	3.7619	4.8004	4.0222	3.8796	3.3971	2.1493	1.0829	2.1553
C6	1.3964	2.4241	2.7875	2.4101	1.3922		2.4806	3.6162	2.6321	3.3977	3.8705	3.3916	2.1506	1.0850
C7	1.4804	2.5003	3.7691	4.2618	3.7619	2.4806		1.2183	1.1069	2.6967	4.6436	5.3450	4.6297	2.6767
O8	2.3934	2.8915	4.2768	5.0632	4.8004	3.6162	1.2183		2.0202	2.5980	4.9561	6.1295	5.7405	3.8945
H9	2.1883	3.4537	4.5955	4.8226	4.0222	2.6321	1.1069	2.0202		3.7840	5.5551	5.8856	4.6963	2.3565
H10	2.1445	1.0832	2.1615	3.4063	3.8796	3.3977	2.6967	2.5980	3.7840		2.4952	4.3019	4.9625	4.2863
H11	3.3916	2.1460	1.0830	2.1508	3.3971	3.8705	4.6436	4.9561	5.5551	2.4952		2.4747	4.2905	4.9555
H12	3.8647	3.3950	2.1525	1.0832	2.1493	3.3916	5.3450	6.1295	5.8856	4.3019	2.4747		2.4754	4.2926
H13	3.3968	3.8795	3.3994	2.1503	1.0829	2.1506	4.6297	5.7405	4.6963	4.9625	4.2905	2.4754		2.4854
H14	2.1509	3.4040	3.8725	3.3969	2.1553	1.0850	2.6767	3.8945	2.3565	4.2863	4.9555	4.2926	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.517	C1	C2	H10	119.038
C1	C6	C5	119.920	C1	C6	H14	119.655
C1	C7	O8	124.680	C1	C7	H9	114.751
C2	C1	C6	120.319	C2	C1	C7	120.558
C2	C3	C4	120.252	C2	C3	H11	119.981
C3	C2	H10	121.444	C3	C4	C5	120.167
C3	C4	H12	119.915	C4	C3	H11	119.767
C4	C5	C6	119.824	C4	C5	H13	120.032
C5	C4	H12	119.918	C5	C6	H14	120.425
C6	C1	C7	119.123	C6	C5	H13	120.144
O8	C7	H9	120.570

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)