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	hartrees
Energy at 0K	-344.062014
Energy at 298.15K
HF Energy	-343.290942
Nuclear repulsion energy	317.111111

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.048	-0.372
C3	-0.743	-1.745
C4	0.604	-2.175
C5	1.648	-1.227
C6	1.346	0.151
C7	-0.303	2.044
O8	-1.456	2.520
H9	0.574	2.723
H10	-2.084	-0.023
H11	-1.551	-2.483
H12	0.837	-3.244
H13	2.690	-1.558
H14	2.154	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4154	2.4415	2.8210	2.4457	1.4123	1.4944	2.4253	2.2182	2.1692	3.4330	3.9144	3.4364	2.1763
C2	1.4154		1.4070	2.4458	2.8282	2.4496	2.5276	2.9200	3.4936	1.0931	2.1702	3.4351	3.9215	3.4415
C3	2.4415	1.4070		1.4146	2.4473	2.8215	3.8147	4.3242	4.6584	2.1824	1.0933	2.1776	3.4386	3.9172
C4	2.8210	2.4458	1.4146		1.4106	2.4417	4.3153	5.1272	4.8982	3.4434	2.1768	1.0934	2.1752	3.4354
C5	2.4457	2.8282	2.4473	1.4106		1.4107	3.8080	4.8654	4.0929	3.9212	3.4367	2.1741	1.0933	2.1769
C6	1.4123	2.4496	2.8215	2.4417	1.4107		2.5096	3.6687	2.6848	3.4336	3.9148	3.4327	2.1747	1.0957
C7	1.4944	2.5276	3.8147	4.3153	3.8080	2.5096		1.2480	1.1089	2.7283	4.6953	5.4087	4.6828	2.7137
O8	2.4253	2.9200	4.3242	5.1272	4.8654	3.6687	1.2480		2.0405	2.6189	5.0032	6.2027	5.8155	3.9607
H9	2.2182	3.4936	4.6584	4.8982	4.0929	2.6848	1.1089	2.0405		3.8214	5.6224	5.9722	4.7753	2.4192
H10	2.1692	1.0931	2.1824	3.4434	3.9212	3.4336	2.7283	2.6189	3.8214		2.5167	4.3476	5.0144	4.3350
H11	3.4330	2.1702	1.0933	2.1768	3.4367	3.9148	4.6953	5.0032	5.6224	2.5167		2.5060	4.3404	5.0105
H12	3.9144	3.4351	2.1776	1.0934	2.1741	3.4327	5.4087	6.2027	5.9722	4.3476	2.5060		2.5051	4.3391
H13	3.4364	3.9215	3.4386	2.1752	1.0933	2.1747	4.6828	5.8155	4.7753	5.0144	4.3404	2.5051		2.5068
H14	2.1763	3.4415	3.9172	3.4354	2.1769	1.0957	2.7137	3.9607	2.4192	4.3350	5.0105	4.3391	2.5068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.774	C1	C2	H10	119.144
C1	C6	C5	120.076	C1	C6	H14	119.864
C1	C7	O8	124.097	C1	C7	H9	116.080
C2	C1	C6	120.056	C2	C1	C7	120.580
C2	C3	C4	120.176	C2	C3	H11	119.918
C3	C2	H10	121.082	C3	C4	C5	120.050
C3	C4	H12	119.977	C4	C3	H11	119.905
C4	C5	C6	119.867	C4	C5	H13	120.093
C5	C4	H12	119.973	C5	C6	H14	120.060
C6	C1	C7	119.364	C6	C5	H13	120.040
O8	C7	H9	119.823

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)