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	hartrees
Energy at 0K	-344.648393
Energy at 298.15K
HF Energy	-343.471921
Nuclear repulsion energy	318.337548

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.053	-0.365
C3	-0.757	-1.736
C4	0.586	-2.170
C5	1.635	-1.233
C6	1.339	0.142
C7	-0.294	2.041
O8	-1.417	2.523
H9	0.608	2.700
H10	-2.085	-0.005
H11	-1.567	-2.471
H12	0.812	-3.240
H13	2.675	-1.573
H14	2.147	0.882

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4117	2.4324	2.8068	2.4384	1.4076	1.4952	2.4086	2.2104	2.1639	3.4258	3.9007	3.4304	2.1691
C2	1.4117		1.4023	2.4374	2.8247	2.4454	2.5235	2.9114	3.4866	1.0932	2.1678	3.4264	3.9180	3.4345
C3	2.4324	1.4023		1.4115	2.4450	2.8152	3.8059	4.3102	4.6419	2.1817	1.0935	2.1734	3.4359	3.9104
C4	2.8068	2.4374	1.4115		1.4064	2.4318	4.3019	5.1024	4.8702	3.4379	2.1739	1.0939	2.1723	3.4278
C5	2.4384	2.8247	2.4450	1.4064		1.4073	3.8006	4.8401	4.0659	3.9177	3.4332	2.1690	1.0933	2.1763
C6	1.4076	2.4454	2.8152	2.4318	1.4073		2.5045	3.6420	2.6606	3.4273	3.9087	3.4233	2.1736	1.0952
C7	1.4952	2.5235	3.8059	4.3019	3.8006	2.5045		1.2220	1.1167	2.7193	4.6887	5.3958	4.6767	2.7024
O8	2.4086	2.9114	4.3102	5.1024	4.8401	3.6420	1.2220		2.0321	2.6148	4.9967	6.1791	5.7893	3.9238
H9	2.2104	3.4866	4.6419	4.8702	4.0659	2.6606	1.1167	2.0321		3.8168	5.6103	5.9440	4.7468	2.3828
H10	2.1639	1.0932	2.1817	3.4379	3.9177	3.4273	2.7193	2.6148	3.8168		2.5202	4.3424	5.0109	4.3239
H11	3.4258	2.1678	1.0935	2.1739	3.4332	3.9087	4.6887	4.9967	5.6103	2.5202		2.4999	4.3357	5.0039
H12	3.9007	3.4264	2.1734	1.0939	2.1690	3.4233	5.3958	6.1791	5.9440	4.3424	2.4999		2.5000	4.3328
H13	3.4304	3.9180	3.4359	2.1723	1.0933	2.1736	4.6767	5.7893	4.7468	5.0109	4.3357	2.5000		2.5106
H14	2.1691	3.4345	3.9104	3.4278	2.1763	1.0952	2.7024	3.9238	2.3828	4.3239	5.0039	4.3328	2.5106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.624	C1	C2	H10	118.963
C1	C6	C5	120.049	C1	C6	H14	119.626
C1	C7	O8	124.552	C1	C7	H9	114.850
C2	C1	C6	120.310	C2	C1	C7	120.456
C2	C3	C4	120.043	C2	C3	H11	120.077
C3	C2	H10	121.414	C3	C4	C5	120.373
C3	C4	H12	119.801	C4	C3	H11	119.880
C4	C5	C6	119.601	C4	C5	H13	120.176
C5	C4	H12	119.825	C5	C6	H14	120.325
C6	C1	C7	119.235	C6	C5	H13	120.223
O8	C7	H9	120.598

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: QCISD/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)