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	hartrees
Energy at 0K	-345.418311
Energy at 298.15K
HF Energy	-344.974777
Nuclear repulsion energy	321.598281

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.042	-0.362
C3	-0.753	-1.718
C4	0.574	-2.150
C5	1.614	-1.225
C6	1.326	0.135
C7	-0.285	2.020
O8	-1.395	2.508
H9	0.613	2.666
H10	-2.061	-0.002
H11	-1.555	-2.442
H12	0.795	-3.208
H13	2.640	-1.564
H14	2.126	0.864

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3980	2.4087	2.7797	2.4145	1.3953	1.4771	2.3881	2.1836	2.1391	3.3901	3.8607	3.3949	2.1460
C2	1.3980		1.3864	2.4100	2.7932	2.4192	2.4989	2.8916	3.4507	1.0806	2.1428	3.3874	3.8737	3.3967
C3	2.4087	1.3864		1.3958	2.4182	2.7844	3.7666	4.2745	4.5917	2.1573	1.0806	2.1487	3.3971	3.8670
C4	2.7797	2.4100	1.3958		1.3915	2.4047	4.2567	5.0570	4.8156	3.3994	2.1491	1.0810	2.1478	3.3895
C5	2.4145	2.7932	2.4182	1.3915		1.3903	3.7597	4.7956	4.0179	3.8736	3.3949	2.1450	1.0805	2.1509
C6	1.3953	2.4192	2.7844	2.4047	1.3903		2.4790	3.6108	2.6295	3.3895	3.8650	3.3843	2.1479	1.0826
C7	1.4771	2.4989	3.7666	4.2567	3.7597	2.4790		1.2136	1.1063	2.6914	4.6392	5.3376	4.6256	2.6732
O8	2.3881	2.8916	4.2745	5.0570	4.7956	3.6108	1.2136		2.0149	2.5971	4.9531	6.1213	5.7331	3.8863
H9	2.1836	3.4507	4.5917	4.8156	4.0179	2.6295	1.1063	2.0149		3.7777	5.5493	5.8764	4.6903	2.3527
H10	2.1391	1.0806	2.1573	3.3994	3.8736	3.3895	2.6914	2.5971	3.7777		2.4921	4.2934	4.9541	4.2756
H11	3.3901	2.1428	1.0806	2.1491	3.3949	3.8650	4.6392	4.9531	5.5493	2.4921		2.4715	4.2864	4.9476
H12	3.8607	3.3874	2.1487	1.0810	2.1450	3.3843	5.3376	6.1213	5.8764	4.2934	2.4715		2.4715	4.2835
H13	3.3949	3.8737	3.3971	2.1478	1.0805	2.1479	4.6256	5.7331	4.6903	4.9541	4.2864	2.4715		2.4815
H14	2.1460	3.3967	3.8670	3.3895	2.1509	1.0826	2.6732	3.8863	2.3527	4.2756	4.9476	4.2835	2.4815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.781	C1	C2	H10	118.754
C1	C6	C5	120.170	C1	C6	H14	119.474
C1	C7	O8	124.850	C1	C7	H9	114.641
C2	C1	C6	120.006	C2	C1	C7	120.700
C2	C3	C4	120.049	C2	C3	H11	120.078
C3	C2	H10	121.465	C3	C4	C5	120.357
C3	C4	H12	119.816	C4	C3	H11	119.873
C4	C5	C6	119.637	C4	C5	H13	120.128
C5	C4	H12	119.827	C5	C6	H14	120.356
C6	C1	C7	119.294	C6	C5	H13	120.235
O8	C7	H9	120.509

Number	Element	Mulliken
1	C	0.839
2	C	-0.073
3	C	-0.517
4	C	-0.332
5	C	-0.442
6	C	-0.508
7	C	-0.329
8	O	-1.109
9	H	0.620
10	H	0.322
11	H	0.428
12	H	0.300
13	H	0.508
14	H	0.294

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/daug-cc-pVTZ

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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	x	y	z	Total
	2.308	-2.514	0.000	3.413
CHELPG
AIM
ESP

	x	y	z
x	14.180	-1.218	0.000
y	-1.218	16.829	0.000
z	0.000	0.000	7.482

<r²>	261.659
(<r²>)^1/2	16.176

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)