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	hartrees
Energy at 0K	-345.703336
Energy at 298.15K
HF Energy	-345.703336
Nuclear repulsion energy	321.728824

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.042	-0.361
C3	-0.757	-1.716
C4	0.569	-2.151
C5	1.610	-1.229
C6	1.324	0.130
C7	-0.281	2.021
O8	-1.385	2.515
H9	0.622	2.665
H10	-2.062	-0.001
H11	-1.561	-2.440
H12	0.787	-3.210
H13	2.636	-1.570
H14	2.127	0.857

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3981	2.4086	2.7797	2.4143	1.3953	1.4774	2.3872	2.1844	2.1397	3.3907	3.8616	3.3953	2.1464
C2	1.3981		1.3848	2.4076	2.7904	2.4169	2.5009	2.8962	3.4532	1.0812	2.1421	3.3858	3.8718	3.3956
C3	2.4086	1.3848		1.3946	2.4160	2.7818	3.7673	4.2773	4.5925	2.1552	1.0816	2.1484	3.3959	3.8650
C4	2.7797	2.4076	1.3946		1.3903	2.4024	4.2570	5.0577	4.8154	3.3969	2.1488	1.0819	2.1475	3.3873
C5	2.4143	2.7904	2.4160	1.3903		1.3888	3.7599	4.7941	4.0170	3.8714	3.3936	2.1448	1.0814	2.1492
C6	1.3953	2.4169	2.7818	2.4024	1.3888		2.4802	3.6091	2.6301	3.3885	3.8633	3.3829	2.1471	1.0832
C7	1.4774	2.5009	3.7673	4.2570	3.7599	2.4802		1.2095	1.1086	2.6945	4.6405	5.3389	4.6260	2.6747
O8	2.3872	2.8962	4.2773	5.0577	4.7941	3.6091	1.2095		2.0123	2.6052	4.9574	6.1230	5.7315	3.8838
H9	2.1844	3.4532	4.5925	4.8154	4.0170	2.6301	1.1086	2.0123		3.7825	5.5512	5.8769	4.6889	2.3525
H10	2.1397	1.0812	2.1552	3.3969	3.8714	3.3885	2.6945	2.6052	3.7825		2.4895	4.2913	4.9527	4.2760
H11	3.3907	2.1421	1.0816	2.1488	3.3936	3.8633	4.6405	4.9574	5.5512	2.4895		2.4713	4.2859	4.9465
H12	3.8616	3.3858	2.1484	1.0819	2.1448	3.3829	5.3389	6.1230	5.8769	4.2913	2.4713		2.4714	4.2819
H13	3.3953	3.8718	3.3959	2.1475	1.0814	2.1471	4.6260	5.7315	4.6889	4.9527	4.2859	2.4714		2.4793
H14	2.1464	3.3956	3.8650	3.3873	2.1492	1.0832	2.6747	3.8838	2.3525	4.2760	4.9465	4.2819	2.4793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.882	C1	C2	H10	118.758
C1	C6	C5	120.264	C1	C6	H14	119.457
C1	C7	O8	125.059	C1	C7	H9	114.531
C2	C1	C6	119.815	C2	C1	C7	120.823
C2	C3	C4	120.049	C2	C3	H11	120.075
C3	C2	H10	121.360	C3	C4	C5	120.346
C3	C4	H12	119.816	C4	C3	H11	119.876
C4	C5	C6	119.644	C4	C5	H13	120.131
C5	C4	H12	119.838	C5	C6	H14	120.278
C6	C1	C7	119.362	C6	C5	H13	120.225
O8	C7	H9	120.410

Number	Element	Mulliken
1	C	0.814
2	C	-0.034
3	C	-0.472
4	C	-0.330
5	C	-0.346
6	C	-0.523
7	C	-0.115
8	O	-1.102
9	H	0.562
10	H	0.215
11	H	0.394
12	H	0.256
13	H	0.472
14	H	0.208

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/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
	2.325	-2.615	0.000	3.499
CHELPG
AIM
ESP

<r²>	261.593
(<r²>)^1/2	16.174

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)