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	hartrees
Energy at 0K	-344.700618
Energy at 298.15K
HF Energy	-343.538539
Nuclear repulsion energy	321.756590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3062	8.75
2	A'	3267	3055	10.95
3	A'	3256	3045	11.28
4	A'	3244	3034	1.20
5	A'	3234	3025	4.14
6	A'	3004	2809	97.38
7	A'	1859	1739	215.34
8	A'	1687	1578	12.57
9	A'	1670	1562	5.63
10	A'	1559	1458	0.20
11	A'	1521	1422	6.74
12	A'	1471	1375	13.80
13	A'	1367	1279	9.72
14	A'	1314	1229	10.16
15	A'	1250	1169	48.56
16	A'	1216	1137	11.50
17	A'	1194	1117	1.32
18	A'	1120	1048	2.89
19	A'	1061	992	1.25
20	A'	1017	951	0.24
21	A'	847	792	33.95
22	A'	670	627	23.06
23	A'	635	593	0.46
24	A'	447	418	0.26
25	A'	225	210	7.62
26	A"	990	926	0.00
27	A"	804	752	0.61
28	A"	764	714	0.06
29	A"	725	678	14.89
30	A"	663	620	4.85
31	A"	652	610	74.97
32	A"	195	183	7.12
33	A"	89	83	6.39
34	A"	85i	80i	0.00
35	A"	248i	232i	0.03
36	A"	1732i	1620i	0.35

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.043	-0.362
C3	-0.751	-1.718
C4	0.577	-2.150
C5	1.614	-1.224
C6	1.325	0.138
C7	-0.289	2.025
O8	-1.394	2.501
H9	0.603	2.675
H10	-2.064	-0.007
H11	-1.552	-2.443
H12	0.798	-3.208
H13	2.641	-1.560
H14	2.126	0.866

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3975	2.4064	2.7789	2.4122	1.3934	1.4844	2.3826	2.1910	2.1424	3.3879	3.8598	3.3923	2.1472
C2	1.3975		1.3870	2.4125	2.7935	2.4201	2.5027	2.8838	3.4540	1.0805	2.1426	3.3897	3.8740	3.3987
C3	2.4064	1.3870		1.3961	2.4162	2.7844	3.7708	4.2671	4.5966	2.1560	1.0807	2.1496	3.3957	3.8670
C4	2.7789	2.4125	1.3961		1.3908	2.4070	4.2633	5.0509	4.8248	3.4001	2.1488	1.0809	2.1471	3.3906
C5	2.4122	2.7935	2.4162	1.3908		1.3920	3.7649	4.7879	4.0278	3.8738	3.3930	2.1452	1.0806	2.1515
C6	1.3934	2.4201	2.7844	2.4070	1.3920		2.4829	3.6026	2.6378	3.3919	3.8651	3.3868	2.1483	1.0826
C7	1.4844	2.5027	3.7708	4.2633	3.7649	2.4829		1.2037	1.1038	2.6980	4.6428	5.3442	4.6298	2.6789
O8	2.3826	2.8838	4.2671	5.0509	4.7879	3.6026	1.2037		2.0051	2.5957	4.9461	6.1150	5.7250	3.8819
H9	2.1910	3.4540	4.5966	4.8248	4.0278	2.6378	1.1038	2.0051		3.7823	5.5532	5.8859	4.6999	2.3651
H10	2.1424	1.0805	2.1560	3.4001	3.8738	3.3919	2.6980	2.5957	3.7823		2.4887	4.2934	4.9544	4.2800
H11	3.3879	2.1426	1.0807	2.1488	3.3930	3.8651	4.6428	4.9461	5.5532	2.4887		2.4718	4.2852	4.9477
H12	3.8598	3.3897	2.1496	1.0809	2.1452	3.3868	5.3442	6.1150	5.8859	4.2934	2.4718		2.4720	4.2846
H13	3.3923	3.8740	3.3957	2.1471	1.0806	2.1483	4.6298	5.7250	4.6999	4.9544	4.2852	2.4720		2.4799
H14	2.1472	3.3987	3.8670	3.3906	2.1515	1.0826	2.6789	3.8819	2.3651	4.2800	4.9477	4.2846	2.4799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.588	C1	C2	H10	119.117
C1	C6	C5	119.993	C1	C6	H14	119.740
C1	C7	O8	124.506	C1	C7	H9	114.880
C2	C1	C6	120.257	C2	C1	C7	120.521
C2	C3	C4	120.182	C2	C3	H11	120.003
C3	C2	H10	121.295	C3	C4	C5	120.221
C3	C4	H12	119.870	C4	C3	H11	119.815
C4	C5	C6	119.759	C4	C5	H13	120.120
C5	C4	H12	119.909	C5	C6	H14	120.267
C6	C1	C7	119.222	C6	C5	H13	120.121
O8	C7	H9	120.614

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP3/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: MP3/TZVP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)