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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for HCONHCH3 (N-methylformamide)
Species Name Level
HCONHCH3 N-methylformamide HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.8608 0.4206 0.0061 1
2 O 1.3671 -0.6618 -0.0001 2
3 N -0.4651 0.6542 -0.0498 3
4 C -1.4214 -0.4319 0.0153 4
5 H 1.4465 1.3398 0.0447 5
6 H -0.7811 1.5751 0.1508 6
7 H -2.3414 -0.1144 -0.4422 7
8 H -1.0506 -1.2470 -0.5549 8
9 H -1.5910 -0.7710 1.0226 9