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III.A.1.b. (III.G.1.d.)

Comparison of bond angles in isoelectronic and isovalent triatomics

Results from B3LYP/6-31G* calculations
HAH triatomics (2 hydrogens)
electrons molecule
angle
5 BeH2+
180.0
BeH2+
180.0
6 BeH2
180.0
BH2+
180.0
7 BH2
128.0
CH2+
140.3
8 BH2-
124.4
CH2
133.1
CH2
180.0
NH2+
153.4
9 NH2
102.1
10 NH2-
97.2
H2O
103.6
H2F+
111.8
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
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
36 H2Se
90.6
H2Br+
92.3
HAB triatomics (1 hydrogen)
electrons molecule
angle
12 C2H+
180.0
LiOH
180.0
13 C2H
180.0
HNB
180.0
BeOH
136.5
BeOH
180.0
14 C2H-
180.0
HCN
180.0
HNC
180.0
NNH+
180.0
HBO
180.0
COH+
180.0
HCO+
180.0
HO2+
113.9
15 NOH+
118.0
HCO
123.6
16 HCO-
108.4
HNO
108.4
NOH
108.7
HCF
101.7
17 HO2
105.1
18 HO2-
97.9
HOF
97.9
20 FHF-
180.0
NaOH
126.4
21 MgOH
128.2
22 HCP
180.0
HCS+
180.0
HBS
180.0
24 HPO
105.5
HCS-
104.3
HNS
109.0
HCCl
101.4
25 HNS-
103.5
26 HOCl
102.4
29 CaOH
180.0
33 HS2
102.5
42 CHBr
100.0
43 HOBr+
108.9
44 HOBr
101.9
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
20 N3+
180.0
NCN
180.0
CN2
62.6
CN2
62.6
CN2
54.8
BO2+
180.0
CCO
180.0
21 CO2+
180.0
CO2+
180.0
BO2
180.0
22 N3-
180.0
NO2+
180.0
N2O
180.0
CO2
180.0
NCO-
180.0
BO2-
180.0
CNO-
180.0
FCO+
180.0
FCN
180.0
BeF2
180.0
23 N2O-
132.9
NO2
133.8
FCO
127.3
24 NO2-
115.7
O3
117.9
FNO
110.4
CF2
104.1
NF2+
107.6
NaCN
86.2
NaCN
29.1
NaCN
64.7
25 NF2
103.4
FO2
111.0
26 F2O
103.9
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
ClCO
128.8
32 SiF2
100.9
PO2-
119.2
SO2
119.2
ClNO
113.9
OClO+
121.0
ClOO+
119.4
KCN
180.0
KCN
0.0
KCN
0.0
KCN
0.0
KCN
180.0
KCN
0.0
33 SO2-
116.7
ClOO
116.3
OClO
119.0
34 SF2
99.9
ClOF
106.8
FClO
113.9
35 SF2-
180.0
37 CS2+
180.0
38 PPO
180.0
CS2
180.0
BeCl2
180.0
CaF2
180.0
TiO2
110.7
39 CS2-
142.3
40 SSO
117.9
CCl2
109.3
41 CCl2-
104.7
42 Cl2O
112.5
46 SiS2
180.0
MgCl2
180.0
47 CuF2
180.0
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
115.1
52 Cl3-
180.0
54 CaCl2
180.0
KrF2
180.0
60 BrOCl
112.9
64 ZnCl2
180.0
GeS2
180.0
66 GeCl2
100.7
74 CSe2
180.0
78 BrOBr
113.6

Isovalent Triatomics

HAH triatomics (2 hydrogens)
valence electrons molecule
angle
2 H2Ar
180.0
H2Ar
0.0
H2Ar
0.0
3 BeH2+
180.0
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+
108.8
AlH2-
103.1
SiH2
92.6
PH2+
93.4
GeH2
91.7
AsH2+
91.6
7 CH2-
97.9
NH2
103.2
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
102.6
H2F+
110.8
PH2-
92.0
H2S
93.3
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
9 C2H
180.0
HCN+
180.0
HNB
180.0
BeOH
137.0
BeOH
180.0
MgOH
162.3
10 C2H-
180.0
HCN
180.0
HNC
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
124.4
NOH+
117.4
HNO+
134.4
HPO+
132.8
HCS
133.5
12 NOH
107.2
HNO
109.9
HO2+
112.8
HCO-
111.2
HCF
102.4
HPO
107.1
HCS-
104.9
HNS
112.4
HCCl
102.0
CHBr
100.3
13 HNO-
111.9
HO2
44.3
HNS-
103.5
HS2
102.0
HOBr+
111.1
14 HO2-
106.5
HOF
99.2
HOCl
103.9
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
Li2S
113.2
10 LiCN
59.4
LiCN
87.0
LiCN
33.6
NaCN
79.5
NaCN
29.8
NaCN
70.7
KCN
180.0
KCN
0.0
KCN
0.0
11 C3+
180.0
12 C3
180.0
14 N3+
180.0
N3+
180.0
NCN
180.0
CN2
62.3
CN2
62.3
CN2
55.4
BO2+
180.0
CCO
180.0
15 N3
180.0
N2O+
180.0
CO2+
180.0
BO2
180.0
NCO
180.0
SCN
180.0
OCS+
180.0
CS2+
180.0
CuF2
180.0
16 N3-
180.0
NO2+
180.0
N2O
180.0
CO2
180.0
NCO-
180.0
BO2-
180.0
CNO-
180.0
FCN
180.0
FCO+
180.0
BeF2
180.0
MgF2
180.0
SiO2
180.0
PO2+
180.0
PPO
180.0
NNS
180.0
SCN-
180.0
SiS2
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
BrCN
180.0
17 CO2-
131.9
N2O-
133.7
O3+
135.2
NO2
134.9
FCO
128.9
CF2+
121.4
SiF2+
120.1
PO2
136.9
CS2-
142.4
SO2+
135.4
ClCO
128.9
CCl2+
125.3
AsO2
132.3
SeO2+
135.7
18 NO2-
120.3
O3
118.8
FNO
113.2
NF2+
108.5
CF2
106.0
SiF2
101.5
PO2-
120.5
S3
123.7
SO2
121.5
SSO
119.2
ClOO+
119.3
ClNO
115.3
CCl2
110.0
SiCl2
101.6
OClO+
124.4
GeCl2
100.1
GeF2
96.6
SeO2
116.0
BrNO
115.8
19 O3-
115.4
NF2
105.0
CF2-
102.6
FO2
111.8
SF2+
101.9
SO2-
116.1
S3-
116.9
OClO
120.6
CCl2-
103.7
ClOO
114.0
ClS2
110.1
OBrO
116.6
20 F2O
104.7
SF2
99.6
FClO
114.6
ClOF
105.2
Cl2O
112.4
OClO-
118.3
SCl2
103.6
BrOCl
112.8
BrOBr
113.3
21 SF2-
180.0
22 F3-
180.0
Cl3-
180.0
KrF2
180.0
24 CaCl2
180.0
CaF2
180.0