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	hartrees
Energy at 0K	-344.905401
Energy at 298.15K
HF Energy	-343.559895
Nuclear repulsion energy	321.547497

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.041	-0.364
C3	-0.749	-1.720
C4	0.581	-2.149
C5	1.618	-1.222
C6	1.325	0.139
C7	-0.292	2.024
O8	-1.403	2.501
H9	0.601	2.674
H10	-2.061	-0.007
H11	-1.549	-2.446
H12	0.804	-3.207
H13	2.646	-1.557
H14	2.124	0.870

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3971	2.4081	2.7790	2.4137	1.3930	1.4843	2.3883	2.1896	2.1395	3.3897	3.8602	3.3939	2.1451
C2	1.3971		1.3875	2.4116	2.7941	2.4186	2.5021	2.8880	3.4530	1.0808	2.1439	3.3892	3.8748	3.3965
C3	2.4081	1.3875		1.3968	2.4189	2.7853	3.7718	4.2720	4.5969	2.1580	1.0809	2.1498	3.3986	3.8681
C4	2.7790	2.4116	1.3968		1.3914	2.4063	4.2632	5.0558	4.8231	3.4009	2.1506	1.0812	2.1485	3.3909
C5	2.4137	2.7941	2.4189	1.3914		1.3926	3.7665	4.7952	4.0268	3.8746	3.3960	2.1453	1.0807	2.1528
C6	1.3930	2.4186	2.7853	2.4063	1.3926		2.4834	3.6086	2.6361	3.3889	3.8662	3.3865	2.1497	1.0828
C7	1.4843	2.5021	3.7718	4.2632	3.7665	2.4834		1.2091	1.1049	2.6928	4.6436	5.3444	4.6319	2.6771
O8	2.3883	2.8880	4.2720	5.0558	4.7952	3.6086	1.2091		2.0116	2.5930	4.9500	6.1202	5.7327	3.8856
H9	2.1896	3.4530	4.5969	4.8231	4.0268	2.6361	1.1049	2.0116		3.7779	5.5537	5.8844	4.6991	2.3603
H10	2.1395	1.0808	2.1580	3.4009	3.8746	3.3889	2.6928	2.5930	3.7779		2.4927	4.2951	4.9553	4.2754
H11	3.3897	2.1439	1.0809	2.1506	3.3960	3.8662	4.6436	4.9500	5.5537	2.4927		2.4732	4.2885	4.9490
H12	3.8602	3.3892	2.1498	1.0812	2.1453	3.3865	5.3444	6.1202	5.8844	4.2951	2.4732		2.4729	4.2856
H13	3.3939	3.8748	3.3986	2.1485	1.0807	2.1497	4.6319	5.7327	4.6991	4.9553	4.2885	2.4729		2.4828
H14	2.1451	3.3965	3.8681	3.3909	2.1528	1.0828	2.6771	3.8856	2.3603	4.2754	4.9490	4.2856	2.4828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.715	C1	C2	H10	118.854
C1	C6	C5	120.109	C1	C6	H14	119.572
C1	C7	O8	124.617	C1	C7	H9	114.696
C2	C1	C6	120.188	C2	C1	C7	120.509
C2	C3	C4	120.024	C2	C3	H11	120.069
C3	C2	H10	121.432	C3	C4	C5	120.351
C3	C4	H12	119.805	C4	C3	H11	119.907
C4	C5	C6	119.614	C4	C5	H13	120.189
C5	C4	H12	119.845	C5	C6	H14	120.319
C6	C1	C7	119.303	C6	C5	H13	120.198
O8	C7	H9	120.687

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)