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	hartrees
Energy at 0K	-344.609503
Energy at 298.15K
HF Energy	-343.429113
Nuclear repulsion energy	319.866306

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.036	-0.373
C3	-0.725	-1.733
C4	0.616	-2.147
C5	1.649	-1.202
C6	1.339	0.163
C7	-0.327	2.024
O8	-1.467	2.471
H9	0.550	2.711
H10	-2.068	-0.023
H11	-1.523	-2.476
H12	0.855	-3.211
H13	2.689	-1.527
H14	2.137	0.909

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4051	2.4203	2.7915	2.4244	1.4013	1.4848	2.3967	2.2044	2.1529	3.4110	3.8820	3.4137	2.1628
C2	1.4051		1.3949	2.4237	2.8094	2.4349	2.5004	2.8771	3.4678	1.0897	2.1584	3.4097	3.8995	3.4223
C3	2.4203	1.3949		1.4036	2.4324	2.8030	3.7786	4.2694	4.6232	2.1743	1.0903	2.1632	3.4204	3.8953
C4	2.7915	2.4237	1.4036		1.3996	2.4202	4.2763	5.0660	4.8578	3.4225	2.1645	1.0906	2.1635	3.4133
C5	2.4244	2.8094	2.4324	1.3996		1.3993	3.7827	4.8163	4.0638	3.8988	3.4181	2.1603	1.0902	2.1665
C6	1.4013	2.4349	2.8030	2.4202	1.3993		2.4979	3.6335	2.6672	3.4120	3.8932	3.4084	2.1629	1.0924
C7	1.4848	2.5004	3.7786	4.2763	3.7827	2.4979		1.2248	1.1131	2.6877	4.6568	5.3668	4.6590	2.7043
O8	2.3967	2.8771	4.2694	5.0660	4.8163	3.6335	1.2248		2.0308	2.5657	4.9477	6.1381	5.7670	3.9280
H9	2.2044	3.4678	4.6232	4.8578	4.0638	2.6672	1.1131	2.0308		3.7849	5.5857	5.9294	4.7471	2.4011
H10	2.1529	1.0897	2.1743	3.4225	3.8988	3.4120	2.6877	2.5657	3.7849		2.5127	4.3247	4.9889	4.3069
H11	3.4110	2.1584	1.0903	2.1645	3.4181	3.8932	4.6568	4.9477	5.5857	2.5127		2.4888	4.3178	4.9856
H12	3.8820	3.4097	2.1632	1.0906	2.1603	3.4084	5.3668	6.1381	5.9294	4.3247	2.4888		2.4900	4.3148
H13	3.4137	3.8995	3.4204	2.1635	1.0902	2.1629	4.6590	5.7670	4.7471	4.9889	4.3178	2.4900		2.4978
H14	2.1628	3.4223	3.8953	3.4133	2.1665	1.0924	2.7043	3.9280	2.4011	4.3069	4.9856	4.3148	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.625	C1	C2	H10	118.750
C1	C6	C5	119.913	C1	C6	H14	119.782
C1	C7	O8	124.111	C1	C7	H9	115.358
C2	C1	C6	120.361	C2	C1	C7	119.792
C2	C3	C4	120.008	C2	C3	H11	120.074
C3	C2	H10	121.625	C3	C4	C5	120.398
C3	C4	H12	119.769	C4	C3	H11	119.918
C4	C5	C6	119.696	C4	C5	H13	120.170
C5	C4	H12	119.833	C5	C6	H14	120.305
C6	C1	C7	119.848	C6	C5	H13	120.135
O8	C7	H9	120.531

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)