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	hartrees
Energy at 0K	-345.057939
Energy at 298.15K
HF Energy	-343.560645
Nuclear repulsion energy	322.176576

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.039	-0.362
C3	-0.748	-1.717
C4	0.578	-2.146
C5	1.615	-1.221
C6	1.323	0.138
C7	-0.291	2.021
O8	-1.398	2.497
H9	0.600	2.670
H10	-2.057	-0.006
H11	-1.547	-2.441
H12	0.801	-3.201
H13	2.640	-1.555
H14	2.120	0.868

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3946	2.4038	2.7742	2.4095	1.3909	1.4818	2.3825	2.1861	2.1349	3.3829	3.8527	3.3874	2.1409
C2	1.3946		1.3853	2.4076	2.7893	2.4147	2.4978	2.8816	3.4468	1.0780	2.1395	3.3828	3.8674	3.3899
C3	2.4038	1.3853		1.3942	2.4146	2.7806	3.7653	4.2634	4.5891	2.1538	1.0782	2.1454	3.3917	3.8606
C4	2.7742	2.4076	1.3942		1.3892	2.4023	4.2559	5.0456	4.8155	3.3943	2.1461	1.0785	2.1440	3.3845
C5	2.4095	2.7893	2.4146	1.3892		1.3900	3.7599	4.7850	4.0208	3.8671	3.3893	2.1410	1.0781	2.1484
C6	1.3909	2.4147	2.7806	2.4023	1.3900		2.4793	3.6008	2.6328	3.3826	3.8588	3.3798	2.1453	1.0801
C7	1.4818	2.4978	3.7653	4.2559	3.7599	2.4793		1.2053	1.1020	2.6878	4.6349	5.3344	4.6233	2.6721
O8	2.3825	2.8816	4.2634	5.0456	4.7850	3.6008	1.2053		2.0051	2.5878	4.9398	6.1073	5.7204	3.8768
H9	2.1861	3.4468	4.5891	4.8155	4.0208	2.6328	1.1020	2.0051		3.7702	5.5432	5.8742	4.6920	2.3578
H10	2.1349	1.0780	2.1538	3.3943	3.8671	3.3826	2.6878	2.5878	3.7702		2.4876	4.2865	4.9452	4.2666
H11	3.3829	2.1395	1.0782	2.1461	3.3893	3.8588	4.6349	4.9398	5.5432	2.4876		2.4683	4.2794	4.9388
H12	3.8527	3.3828	2.1454	1.0785	2.1410	3.3798	5.3344	6.1073	5.8742	4.2865	2.4683		2.4674	4.2768
H13	3.3874	3.8674	3.3917	2.1440	1.0781	2.1453	4.6233	5.7204	4.6920	4.9452	4.2794	2.4674		2.4781
H14	2.1409	3.3899	3.8606	3.3845	2.1484	1.0801	2.6721	3.8768	2.3578	4.2666	4.9388	4.2768	2.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.703	C1	C2	H10	118.857
C1	C6	C5	120.095	C1	C6	H14	119.563
C1	C7	O8	124.585	C1	C7	H9	114.784
C2	C1	C6	120.199	C2	C1	C7	120.512
C2	C3	C4	120.037	C2	C3	H11	120.052
C3	C2	H10	121.440	C3	C4	C5	120.340
C3	C4	H12	119.824	C4	C3	H11	119.912
C4	C5	C6	119.627	C4	C5	H13	120.161
C5	C4	H12	119.835	C5	C6	H14	120.342
C6	C1	C7	119.289	C6	C5	H13	120.212
O8	C7	H9	120.631

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD=FULL/Def2TZVPP

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: CCSD=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)