return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Isoelectronic triatomic angles

Comparison of bond angles in isoelectronic and isovalent triatomics

Results from B3LYP/6-31G* calculations
HAH triatomics (2 hydrogens)
electrons molecule
angle
5 BeH2+
94.2
6 BeH2
180.0
BH2+
180.0
7 BH2
128.0
CH2+
140.3
8 BH2-
124.4
CH2
133.1
NH2+
153.4
9 CH2-
96.0
NH2
102.1
H2O+
109.6
10 NH2-
97.2
H2O
103.7
H2F+
111.8
11 H2O-
72.5
14 MgH2
180.0
AlH2+
180.0
15 AlH2
117.6
SiH2+
119.2
16 AlH2-
92.4
PH2+
92.1
17 PH2
91.6
H2S+
93.8
18 PH2-
91.2
H2S
92.8
H2Cl+
96.0
19 H2S-
79.3
20 H2Ar
180.0
H2Ar
0.0
H2Ar
0.0
22 CaH2
180.0
32 ZnH2
180.0
34 GeH2
90.4
AsH2+
90.5
35 GeH2-
90.6
H2Se+
91.1
36 H2Se
90.6
H2Br+
92.3
HAB triatomics (1 hydrogen)
electrons molecule
angle
12 C2H+
180.0
LiOH
180.0
13 C2H
162.8
HNC+
180.0
HCN+
180.0
HNB
180.0
BeOH
136.5
14 C2H-
180.0
HNC
180.0
HCN
180.0
NNH+
180.0
COH+
180.0
HBO
180.0
HO2+
113.9
HCO+
180.0
15 HCO
123.6
HNO+
123.0
NOH+
118.0
16 NOH
108.7
HNO
108.4
HCO-
108.4
17 HO2
105.1
18 HO2-
97.9
F2H+
103.3
HOF
97.9
20 FHF-
180.0
NaOH
126.4
21 MgOH
128.2
22 HCP
180.0
HBS
180.0
HCS+
180.0
24 HSiF
97.5
HPO
105.5
HCS-
104.3
HSO+
104.0
SOH+
121.0
HNS
109.0
HCCl
101.4
25 HNS-
103.5
HOCl+
109.7
26 HOCl
102.5
ClFH+
110.9
FClH+
97.7
28 KOH
180.0
29 CaOH
180.0
32 HSiCl
94.8
33 HS2
102.5
34 Cl2H+
100.3
42 CHBr
100.0
43 HOBr+
108.9
44 HOBr
101.9
50 HSiBr
94.7
ABC triatomics (no hydrogens)
electrons molecule
angle
8 Li3+
60.0
Li3+
60.0
Li3+
60.0
9 Li3
74.6
13 Li2O+
180.0
14 LiCN
58.3
LiCN
88.6
LiCN
33.1
Li2O
180.0
18 C3
180.0
Li2S
126.7
19 LiO2
67.6
LiO2
67.6
LiO2
44.8
20 CNN
180.0
NCN
180.0
N3+
180.0
CN2
62.6
CN2
62.6
CN2
54.8
BO2+
180.0
CCO
180.0
21 N3
180.0
BO2
180.0
NCO
180.0
CO2+
180.0
22 N3-
180.0
NO2+
180.0
N2O
180.0
CO2
180.0
CNO-
180.0
BO2-
180.0
NCO-
180.0
CNF
180.0
FCO+
180.0
FCN
180.0
BeF2
180.0
23 N2O-
132.9
NO2
133.8
FCO
127.3
BF2
121.1
24 NO2-
115.7
O3
117.9
FNO
110.4
CF2
104.1
NF2+
107.6
FOO+
114.0
NaCN
86.2
NaCN
29.1
NaCN
64.7
25 NF2
103.4
FOO
111.0
26 F2O
103.9
AlCN
180.0
AlNC
180.0
SiC2
40.1
27 NaO2
71.4
NaO2
71.4
NaO2
37.2
28 F3-
180.0
29 SCN
180.0
OCS+
180.0
30 Na2O
160.3
MgF2
180.0
SiO2
180.0
PO2+
180.0
OCS
180.0
SCN-
180.0
NNS
180.0
ClCN
180.0
31 SiF2+
119.9
PO2
132.8
SO2+
130.3
SNO
138.8
NSO
122.9
ClCO
128.8
32 SiF2
101.0
PO2-
119.2
SO2
119.1
FSN
117.2
FNS
111.9
ClOO+
119.4
ClNO
113.9
CFCl
105.7
OClO+
121.0
KCN
70.7
KCN
83.7
KCN
25.6
33 PF2
99.6
SO2-
116.7
OClO
118.9
ClOO
116.3
34 SF2
99.9
FClO
113.9
ClOF
106.8
OClO-
119.4
35 SF2-
180.0
37 CS2+
180.0
38 PPO
180.0
CS2
180.0
Na2S
118.7
BeCl2
180.0
CaF2
180.0
TiO2
110.7
39 CS2-
142.3
40 SSO
117.8
OPCl
110.6
CCl2
109.3
41 CCl2-
104.7
ClSO
110.7
42 SFCl
101.7
Cl2O
112.5
43 ZnCN
180.0
ZnNC
180.0
46 SiS2
180.0
MgCl2
180.0
47 S3+
102.2
CuF2
164.8
48 S3
118.3
SiCl2
102.2
ZnF2
180.0
GeO2
180.0
OCSe
180.0
BrCN
180.0
49 S3-
116.6
ClS2
111.7
AsO2
124.6
SeO2+
122.3
50 SCl2
104.6
GeF2
97.2
SeO2
114.2
BrNO
114.8
51 OBrO
114.9
52 Cl3-
180.0
SeF2
97.9
54 CaCl2
180.0
KrF2
180.0
56 SCSe
180.0
60 BrOCl
112.9
64 ZnCl2
180.0
GeS2
180.0
66 GeCl2
100.7
68 SeCl2
101.9
74 CSe2
180.0
BeBr2
180.0
76 CBr2
109.5
78 BrOBr
113.6
90 CaBr2
180.0

Isovalent Triatomics

HAH triatomics (2 hydrogens)
valence electrons molecule
angle
2 H2Ar
180.0
H2Ar
0.0
H2Ar
0.0
3 BeH2+
89.9
4 BeH2
180.0
BH2+
180.0
MgH2
180.0
AlH2+
180.0
ZnH2
180.0
5 BH2
127.3
CH2+
135.8
AlH2
118.2
SiH2+
110.4
6 BH2-
125.0
CH2
131.4
NH2+
150.9
AlH2-
103.1
SiH2
92.6
PH2+
93.4
GeH2
91.7
AsH2+
91.6
7 CH2-
97.9
NH2
103.4
H2O+
110.5
SiH2-
92.8
PH2
92.6
H2S+
95.0
GeH2-
91.5
AsH2
105.9
H2Se+
92.1
8 NH2-
98.8
H2O
104.0
H2F+
110.8
PH2-
92.0
H2Cl+
93.1
H2Se
91.2
H2Br+
92.8
9 H2O-
102.0
H2S-
82.4
12 CaH2
180.0
HAB triatomics (1 hydrogen)
valence electrons molecule
angle
8 C2H+
180.0
LiOH
180.0
NaOH
180.0
KOH
180.0
9 C2H
180.0
HNC+
180.0
HCN+
180.0
HNB
180.0
BeOH
137.0
MgOH
162.3
10 C2H-
180.0
HNC
180.0
HCN
180.0
NNH+
180.0
HBO
180.0
COH+
180.0
HCO+
180.0
HCP
180.0
HCS+
180.0
HBS
180.0
11 NNH
118.0
HCN-
177.6
HCO
123.2
NOH+
117.4
HNO+
134.4
HPO+
132.8
HCS
133.5
12 NOH
107.2
HNO
107.4
HCO-
111.2
HO2+
112.8
HCF
102.4
HSiF
97.7
HPO
107.1
HSO+
104.5
SOH+
119.2
HCS-
104.9
HNS
112.4
HCCl
102.0
HSiCl
95.4
CHBr
100.3
HSiBr
95.0
13 HNO-
111.9
HO2
44.3
HNS-
103.5
HS2
102.0
HOCl+
107.9
HOBr+
111.1
14 HO2-
106.5
F2H+
100.6
HOF
97.2
ClFH+
110.6
FClH+
97.0
HOCl
102.7
Cl2H+
100.3
HOBr
103.2
16 FHF-
180.0
17 CaOH
180.0
ABC triatomics (no hydrogens)
valence electrons molecule
angle
7 Li2O+
180.0
8 Li2O
180.0
Na2O
160.0
Na2S
112.1
Li2S
113.2
10 LiCN
59.4
LiCN
87.0
LiCN
33.6
NaCN
79.5
NaCN
29.8
NaCN
70.7
KCN
72.9
KCN
81.0
KCN
26.1
11 C3+
180.0
ZnCN
180.0
ZnNC
180.0
12 C3
180.0
AlNC
180.0
AlCN
180.0
SiC2
41.0
13 LiO2
67.4
LiO2
67.4
LiO2
45.2
NaO2
71.3
NaO2
71.3
NaO2
37.3
14 NCN
180.0
CNN
180.0
CN2
62.3
CN2
62.3
CN2
55.4
N3+
180.0
BO2+
180.0
CCO
180.0
15 N3
180.0
BO2
180.0
NCO
180.0
N2O+
180.0
CO2+
180.0
OCS+
180.0
CS2+
180.0
SCN
180.0
CuF2
180.0
16 N3-
180.0
BO2-
180.0
NCO-
180.0
CNO-
180.0
N2O
180.0
NO2+
180.0
CO2
180.0
FCN
180.0
FCO+
180.0
BeF2
180.0
CNF
180.0
MgF2
180.0
SiO2
180.0
PO2+
180.0
PPO
180.0
NNS
180.0
SiS2
180.0
SCN-
180.0
CS2
180.0
OCS
180.0
ClCN
180.0
MgCl2
180.0
BeCl2
180.0
TiO2
107.1
ZnF2
180.0
ZnCl2
180.0
GeO2
180.0
GeS2
180.0
OCSe
180.0
SCSe
180.0
BrCN
180.0
BeBr2
180.0
CaBr2
180.0
17 N2O-
133.7
NO2
133.7
O3+
135.2
CO2-
131.9
FCO
128.9
CF2+
121.4
BF2
121.1
SiF2+
120.1
PO2
136.9
SO2+
135.4
CS2-
142.4
S3+
100.7
SNO
138.2
NSO
129.6
CCl2+
125.3
ClCO
128.9
AsO2
132.3
SeO2+
135.7
18 O3
118.8
NO2-
120.3
FNO
110.4
NF2+
108.5
CF2
106.0
FOO+
112.6
SiF2
100.9
PO2-
120.5
SO2
119.8
FSN
120.6
S3
123.7
FNS
110.7
SSO
117.9
OPCl
110.5
SiCl2
101.6
ClOO+
119.3
ClNO
114.0
CFCl
106.0
CCl2
110.0
OClO+
124.4
GeCl2
100.1
GeF2
96.6
SeO2
116.0
CBr2
109.3
BrNO
115.8
19 O3-
116.0
NF2
105.0
CF2-
102.6
FOO
111.8
PF2
99.2
SF2+
101.9
S3-
116.9
SO2-
116.1
CCl2-
103.7
OClO
120.0
ClOO
114.0
ClSO
112.6
ClS2
110.1
OBrO
116.6
20 F2O
104.7
SF2
99.6
FClO
114.6
ClOF
105.2
SFCl
100.6
Cl2O
112.4
OClO-
118.3
SCl2
103.6
SeF2
97.7
SeCl2
100.8
BrOBr
113.3
BrOCl
112.8
21 SF2-
180.0
22 F3-
180.0
Cl3-
180.0
KrF2
180.0
24 CaF2
180.0
CaCl2
180.0