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	hartrees
Energy at 0K	-344.745392
Energy at 298.15K
HF Energy	-343.506398
Nuclear repulsion energy	319.249277

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.044	-0.369
C3	-0.742	-1.735
C4	0.600	-2.160
C5	1.641	-1.219
C6	1.339	0.152
C7	-0.312	2.037
O8	-1.438	2.496
H9	0.580	2.702
H10	-2.072	-0.012
H11	-1.545	-2.471
H12	0.831	-3.224
H13	2.678	-1.551
H14	2.140	0.892

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4085	2.4281	2.8020	2.4324	1.4050	1.4930	2.3983	2.2036	2.1542	3.4167	3.8908	3.4199	2.1631
C2	1.4085		1.3993	2.4315	2.8164	2.4395	2.5142	2.8921	3.4743	1.0882	2.1609	3.4163	3.9049	3.4246
C3	2.4281	1.3993		1.4078	2.4386	2.8095	3.7962	4.2883	4.6305	2.1765	1.0887	2.1664	3.4250	3.9000
C4	2.8020	2.4315	1.4078		1.4039	2.4276	4.2950	5.0830	4.8629	3.4284	2.1668	1.0888	2.1656	3.4191
C5	2.4324	2.8164	2.4386	1.4039		1.4034	3.7965	4.8250	4.0622	3.9043	3.4229	2.1629	1.0885	2.1691
C6	1.4050	2.4395	2.8095	2.4276	1.4034		2.5061	3.6343	2.6612	3.4154	3.8981	3.4141	2.1656	1.0905
C7	1.4930	2.5142	3.7962	4.2950	3.7965	2.5061		1.2155	1.1137	2.7008	4.6729	5.3838	4.6700	2.7062
O8	2.3983	2.8921	4.2883	5.0830	4.8250	3.6343	1.2155		2.0285	2.5876	4.9684	6.1542	5.7719	3.9208
H9	2.2036	3.4743	4.6305	4.8629	4.0622	2.6612	1.1137	2.0285		3.7955	5.5928	5.9321	4.7421	2.3894
H10	2.1542	1.0882	2.1765	3.4284	3.9043	3.4154	2.7008	2.5876	3.7955		2.5146	4.3298	4.9928	4.3081
H11	3.4167	2.1609	1.0887	2.1668	3.4229	3.8981	4.6729	4.9684	5.5928	2.5146		2.4925	4.3215	4.9886
H12	3.8908	3.4163	2.1664	1.0888	2.1629	3.4141	5.3838	6.1542	5.9321	4.3298	2.4925		2.4922	4.3195
H13	3.4199	3.9049	3.4250	2.1656	1.0885	2.1656	4.6700	5.7719	4.7421	4.9928	4.3215	2.4922		2.5013
H14	2.1631	3.4246	3.9000	3.4191	2.1691	1.0905	2.7062	3.9208	2.3894	4.3081	4.9886	4.3195	2.5013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.707	C1	C2	H10	118.713
C1	C6	C5	120.020	C1	C6	H14	119.636
C1	C7	O8	124.304	C1	C7	H9	114.640
C2	C1	C6	120.235	C2	C1	C7	120.085
C2	C3	C4	120.037	C2	C3	H11	120.063
C3	C2	H10	121.580	C3	C4	C5	120.296
C3	C4	H12	119.856	C4	C3	H11	119.900
C4	C5	C6	119.705	C4	C5	H13	120.131
C5	C4	H12	119.848	C5	C6	H14	120.343
C6	C1	C7	119.681	C6	C5	H13	120.164
O8	C7	H9	121.056

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD(T)/6-311G**

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(T)/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)