Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -154.724567 |
Energy at 298.15K | -154.731276 |
HF Energy | -154.126142 |
Nuclear repulsion energy | 84.244452 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3182 | 3021 | 20.70 | 89.48 | 0.35 | 0.52 |
2 | A1 | 3027 | 2874 | 53.53 | 273.19 | 0.02 | 0.04 |
3 | A1 | 1538 | 1460 | 2.09 | 10.79 | 0.75 | 0.85 |
4 | A1 | 1502 | 1426 | 0.05 | 3.51 | 0.75 | 0.85 |
5 | A1 | 1279 | 1215 | 6.11 | 1.48 | 0.48 | 0.65 |
6 | A1 | 970 | 921 | 33.60 | 7.88 | 0.38 | 0.55 |
7 | A1 | 419 | 398 | 2.38 | 0.50 | 0.05 | 0.09 |
8 | A2 | 3091 | 2934 | 0.00 | 14.32 | 0.75 | 0.86 |
9 | A2 | 1503 | 1427 | 0.00 | 18.19 | 0.75 | 0.86 |
10 | A2 | 1178 | 1119 | 0.00 | 2.86 | 0.75 | 0.86 |
11 | A2 | 210 | 199 | 0.00 | 0.20 | 0.75 | 0.86 |
12 | B1 | 3083 | 2928 | 113.14 | 94.80 | 0.75 | 0.86 |
13 | B1 | 1513 | 1436 | 12.53 | 0.00 | 0.75 | 0.86 |
14 | B1 | 1209 | 1148 | 7.88 | 0.96 | 0.75 | 0.86 |
15 | B1 | 262 | 249 | 5.18 | 0.01 | 0.75 | 0.86 |
16 | B2 | 3181 | 3020 | 24.48 | 65.24 | 0.75 | 0.86 |
17 | B2 | 3020 | 2867 | 49.31 | 0.40 | 0.75 | 0.86 |
18 | B2 | 1520 | 1443 | 11.56 | 2.18 | 0.75 | 0.86 |
19 | B2 | 1467 | 1393 | 4.02 | 2.76 | 0.75 | 0.86 |
20 | B2 | 1220 | 1159 | 109.18 | 0.45 | 0.75 | 0.86 |
21 | B2 | 1138 | 1081 | 25.26 | 2.43 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.28872 | 0.34154 | 0.30056 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.602 |
C2 | 0.000 | 1.158 | -0.199 |
C3 | 0.000 | -1.158 | -0.199 |
H4 | 0.000 | 2.017 | 0.465 |
H5 | 0.000 | -2.017 | 0.465 |
H6 | 0.888 | 1.200 | -0.839 |
H7 | -0.888 | 1.200 | -0.839 |
H8 | -0.888 | -1.200 | -0.839 |
H9 | 0.888 | -1.200 | -0.839 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4084 | 1.4084 | 2.0217 | 2.0217 | 2.0750 | 2.0750 | 2.0750 | 2.0750 | C2 | 1.4084 | 2.3157 | 1.0858 | 3.2435 | 1.0947 | 1.0947 | 2.5995 | 2.5995 | C3 | 1.4084 | 2.3157 | 3.2435 | 1.0858 | 2.5995 | 2.5995 | 1.0947 | 1.0947 | H4 | 2.0217 | 1.0858 | 3.2435 | 4.0340 | 1.7758 | 1.7758 | 3.5829 | 3.5829 | H5 | 2.0217 | 3.2435 | 1.0858 | 4.0340 | 3.5829 | 3.5829 | 1.7758 | 1.7758 | H6 | 2.0750 | 1.0947 | 2.5995 | 1.7758 | 3.5829 | 1.7751 | 2.9855 | 2.4005 | H7 | 2.0750 | 1.0947 | 2.5995 | 1.7758 | 3.5829 | 1.7751 | 2.4005 | 2.9855 | H8 | 2.0750 | 2.5995 | 1.0947 | 3.5829 | 1.7758 | 2.9855 | 2.4005 | 1.7751 | H9 | 2.0750 | 2.5995 | 1.0947 | 3.5829 | 1.7758 | 2.4005 | 2.9855 | 1.7751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.597 | O1 | C2 | H6 | 111.370 | |
O1 | C2 | H7 | 111.370 | O1 | C3 | H5 | 107.597 | |
O1 | C3 | H8 | 111.370 | O1 | C3 | H9 | 111.370 | |
C2 | O1 | C3 | 110.592 | H4 | C2 | H6 | 109.059 | |
H4 | C2 | H7 | 109.059 | H5 | C3 | H8 | 109.059 | |
H5 | C3 | H9 | 109.059 | H6 | C2 | H7 | 108.339 | |
H8 | C3 | H9 | 108.339 |
Electronic state