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	hartrees
Energy at 0K	-344.533515
Energy at 298.15K
HF Energy	-343.440885
Nuclear repulsion energy	320.684630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3076	9.51
2	A'	3278	3070	11.09
3	A'	3269	3061	10.91
4	A'	3258	3051	0.78
5	A'	3244	3038	4.93
6	A'	3001	2811	121.66
7	A'	1768	1655	132.65
8	A'	1681	1575	12.03
9	A'	1663	1557	9.87
10	A'	1554	1455	0.60
11	A'	1514	1418	11.19
12	A'	1483	1389	2.15
13	A'	1445	1354	9.57
14	A'	1359	1273	14.60
15	A'	1260	1180	54.07
16	A'	1216	1139	8.35
17	A'	1210	1133	2.21
18	A'	1122	1051	3.41
19	A'	1062	995	1.17
20	A'	1020	955	0.52
21	A'	850	796	31.43
22	A'	662	620	19.55
23	A'	628	588	0.68
24	A'	444	415	0.21
25	A'	223	209	7.63
26	A"	1011	947	0.08
27	A"	927	868	0.08
28	A"	919	861	0.16
29	A"	892	835	0.68
30	A"	850	796	0.08
31	A"	736	689	69.41
32	A"	494	463	0.04
33	A"	436	409	3.90
34	A"	394	369	0.10
35	A"	228	213	6.68
36	A"	113	105	4.50

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.035	-0.370
C3	-0.728	-1.727
C4	0.607	-2.146
C5	1.639	-1.204
C6	1.336	0.157
C7	-0.316	2.019
O8	-1.454	2.477
H9	0.563	2.690
H10	-2.059	-0.019
H11	-1.523	-2.462
H12	0.842	-3.203
H13	2.671	-1.531
H14	2.129	0.896

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4009	2.4134	2.7861	2.4179	1.3992	1.4796	2.3957	2.1900	2.1427	3.3965	3.8688	3.4004	2.1533
C2	1.4009		1.3915	2.4187	2.8012	2.4289	2.4950	2.8783	3.4525	1.0824	2.1482	3.3980	3.8836	3.4084
C3	2.4134	1.3915		1.3994	2.4241	2.7947	3.7689	4.2670	4.6022	2.1656	1.0826	2.1544	3.4045	3.8792
C4	2.7861	2.4187	1.3994		1.3964	2.4149	4.2657	5.0618	4.8357	3.4106	2.1537	1.0827	2.1529	3.4014
C5	2.4179	2.8012	2.4241	1.3964		1.3945	3.7699	4.8085	4.0400	3.8832	3.4029	2.1513	1.0824	2.1572
C6	1.3992	2.4289	2.7947	2.4149	1.3945		2.4893	3.6289	2.6482	3.3994	3.8772	3.3955	2.1522	1.0845
C7	1.4796	2.4950	3.7689	4.2657	3.7699	2.4893		1.2268	1.1063	2.6815	4.6409	5.3484	4.6397	2.6906
O8	2.3957	2.8783	4.2670	5.0618	4.8085	3.6289	1.2268		2.0287	2.5686	4.9402	6.1265	5.7519	3.9165
H9	2.1900	3.4525	4.6022	4.8357	4.0400	2.6482	1.1063	2.0287		3.7702	5.5586	5.8990	4.7180	2.3807
H10	2.1427	1.0824	2.1656	3.4106	3.8832	3.3994	2.6815	2.5686	3.7702		2.5015	4.3071	4.9657	4.2869
H11	3.3965	2.1482	1.0826	2.1537	3.4029	3.8772	4.6409	4.9402	5.5586	2.5015		2.4781	4.2958	4.9617
H12	3.8688	3.3980	2.1544	1.0827	2.1513	3.3955	5.3484	6.1265	5.8990	4.3071	2.4781		2.4773	4.2963
H13	3.4004	3.8836	3.4045	2.1529	1.0824	2.1522	4.6397	5.7519	4.7180	4.9657	4.2958	2.4773		2.4875
H14	2.1533	3.4084	3.8792	3.4014	2.1572	1.0845	2.6906	3.9165	2.3807	4.2869	4.9617	4.2963	2.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.599	C1	C2	H10	118.711
C1	C6	C5	119.877	C1	C6	H14	119.681
C1	C7	O8	124.287	C1	C7	H9	114.989
C2	C1	C6	120.324	C2	C1	C7	120.006
C2	C3	C4	120.139	C2	C3	H11	120.009
C3	C2	H10	121.690	C3	C4	C5	120.231
C3	C4	H12	119.906	C4	C3	H11	119.852
C4	C5	C6	119.829	C4	C5	H13	120.034
C5	C4	H12	119.863	C5	C6	H14	120.442
C6	C1	C7	119.670	C6	C5	H13	120.137
O8	C7	H9	120.724

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)