Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -104.934855 |
Energy at 298.15K | -104.946058 |
HF Energy | -104.454957 |
Nuclear repulsion energy | 104.602340 |
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 | 2727 | 2727 | ||||
2 | A1 | 2707 | 2707 | ||||
3 | A1 | 2616 | 2616 | ||||
4 | A1 | 2301 | 2301 | ||||
5 | A1 | 1615 | 1615 | ||||
6 | A1 | 1204 | 1204 | ||||
7 | A1 | 1058 | 1058 | ||||
8 | A1 | 888 | 888 | ||||
9 | A1 | 831 | 831 | ||||
10 | A1 | 712 | 712 | ||||
11 | A1 | 593 | 593 | ||||
12 | A1 | 240 | 240 | ||||
13 | A2 | 2334 | 2334 | ||||
14 | A2 | 1509 | 1509 | ||||
15 | A2 | 1127 | 1127 | ||||
16 | A2 | 1050 | 1050 | ||||
17 | A2 | 947 | 947 | ||||
18 | A2 | 704 | 704 | ||||
19 | A2 | 436 | 436 | ||||
20 | B1 | 2719 | 2719 | ||||
21 | B1 | 2301 | 2301 | ||||
22 | B1 | 1569 | 1569 | ||||
23 | B1 | 1149 | 1149 | ||||
24 | B1 | 1044 | 1044 | ||||
25 | B1 | 943 | 943 | ||||
26 | B1 | 791 | 791 | ||||
27 | B1 | 600 | 600 | ||||
28 | B2 | 2708 | 2708 | ||||
29 | B2 | 2612 | 2612 | ||||
30 | B2 | 2320 | 2320 | ||||
31 | B2 | 1362 | 1362 | ||||
32 | B2 | 1186 | 1186 | ||||
33 | B2 | 975 | 975 | ||||
34 | B2 | 907 | 907 | ||||
35 | B2 | 511 | 511 | ||||
36 | B2 | 380 | 380 |
A | B | C |
---|---|---|
0.37121 | 0.20958 | 0.18889 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.860 | 0.000 | -0.463 |
B2 | 0.860 | 0.000 | -0.463 |
B3 | 0.000 | 1.394 | 0.390 |
B4 | 0.000 | -1.394 | 0.390 |
H5 | -1.365 | 0.000 | -1.540 |
H6 | 1.365 | 0.000 | -1.540 |
H7 | -1.325 | 0.916 | 0.260 |
H8 | -1.325 | -0.916 | 0.260 |
H9 | 1.325 | -0.916 | 0.260 |
H10 | 1.325 | 0.916 | 0.260 |
H11 | 0.000 | 1.422 | 1.591 |
H12 | 0.000 | 2.428 | -0.210 |
H13 | 0.000 | -1.422 | 1.591 |
H14 | 0.000 | -2.428 | -0.210 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7196 | 1.8468 | 1.8468 | 1.1903 | 2.4720 | 1.2562 | 1.2562 | 2.4769 | 2.4769 | 2.6417 | 2.5879 | 2.6417 | 2.5879 | B2 | 1.7196 | 1.8468 | 1.8468 | 2.4720 | 1.1903 | 2.4769 | 2.4769 | 1.2562 | 1.2562 | 2.6417 | 2.5879 | 2.6417 | 2.5879 | B3 | 1.8468 | 1.8468 | 2.7882 | 2.7449 | 2.7449 | 1.4147 | 2.6662 | 2.6662 | 1.4147 | 1.2006 | 1.1958 | 3.0615 | 3.8689 | B4 | 1.8468 | 1.8468 | 2.7882 | 2.7449 | 2.7449 | 2.6662 | 1.4147 | 1.4147 | 2.6662 | 3.0615 | 3.8689 | 1.2006 | 1.1958 | H5 | 1.1903 | 2.4720 | 2.7449 | 2.7449 | 2.7296 | 2.0208 | 2.0208 | 3.3641 | 3.3641 | 3.7000 | 3.0864 | 3.7000 | 3.0864 | H6 | 2.4720 | 1.1903 | 2.7449 | 2.7449 | 2.7296 | 3.3641 | 3.3641 | 2.0208 | 2.0208 | 3.7000 | 3.0864 | 3.7000 | 3.0864 | H7 | 1.2562 | 2.4769 | 1.4147 | 2.6662 | 2.0208 | 3.3641 | 1.8318 | 3.2215 | 2.6501 | 1.9447 | 2.0649 | 2.9988 | 3.6274 | H8 | 1.2562 | 2.4769 | 2.6662 | 1.4147 | 2.0208 | 3.3641 | 1.8318 | 2.6501 | 3.2215 | 2.9988 | 3.6274 | 1.9447 | 2.0649 | H9 | 2.4769 | 1.2562 | 2.6662 | 1.4147 | 3.3641 | 2.0208 | 3.2215 | 2.6501 | 1.8318 | 2.9988 | 3.6274 | 1.9447 | 2.0649 | H10 | 2.4769 | 1.2562 | 1.4147 | 2.6662 | 3.3641 | 2.0208 | 2.6501 | 3.2215 | 1.8318 | 1.9447 | 2.0649 | 2.9988 | 3.6274 | H11 | 2.6417 | 2.6417 | 1.2006 | 3.0615 | 3.7000 | 3.7000 | 1.9447 | 2.9988 | 2.9988 | 1.9447 | 2.0629 | 2.8447 | 4.2507 | H12 | 2.5879 | 2.5879 | 1.1958 | 3.8689 | 3.0864 | 3.0864 | 2.0649 | 3.6274 | 3.6274 | 2.0649 | 2.0629 | 4.2507 | 4.8558 | H13 | 2.6417 | 2.6417 | 3.0615 | 1.2006 | 3.7000 | 3.7000 | 2.9988 | 1.9447 | 1.9447 | 2.9988 | 2.8447 | 4.2507 | 2.0629 | H14 | 2.5879 | 2.5879 | 3.8689 | 1.1958 | 3.0864 | 3.0864 | 3.6274 | 2.0649 | 2.0649 | 3.6274 | 4.2507 | 4.8558 | 2.0629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.252 | B1 | B2 | B4 | 62.252 | |
B1 | B2 | H6 | 115.104 | B1 | B2 | H9 | 111.736 | |
B1 | B2 | H10 | 111.736 | B1 | B3 | B2 | 55.495 | |
B1 | B3 | H7 | 42.802 | B1 | B3 | H10 | 97.958 | |
B1 | B3 | H11 | 118.657 | B1 | B3 | H12 | 114.863 | |
B1 | B4 | B2 | 55.495 | B1 | B4 | H8 | 42.802 | |
B1 | B4 | H9 | 97.958 | B1 | B4 | H13 | 118.657 | |
B1 | B4 | H14 | 114.863 | B1 | H7 | B3 | 87.277 | |
B1 | H8 | B4 | 87.277 | B2 | B1 | B3 | 62.252 | |
B2 | B1 | B4 | 62.252 | B2 | B1 | H5 | 115.104 | |
B2 | B1 | H7 | 111.736 | B2 | B1 | H8 | 111.736 | |
B2 | B3 | H7 | 97.958 | B2 | B3 | H10 | 42.802 | |
B2 | B3 | H11 | 118.657 | B2 | B3 | H12 | 114.863 | |
B2 | B4 | H8 | 97.958 | B2 | B4 | H9 | 42.802 | |
B2 | B4 | H13 | 118.657 | B2 | B4 | H14 | 114.863 | |
B2 | H9 | B4 | 87.277 | B2 | H10 | B3 | 87.277 | |
B3 | B1 | B4 | 98.030 | B3 | B1 | H5 | 128.013 | |
B3 | B1 | H7 | 49.921 | B3 | B1 | H8 | 117.187 | |
B3 | B2 | B4 | 98.030 | B3 | B2 | H6 | 128.013 | |
B3 | B2 | H9 | 117.187 | B3 | B2 | H10 | 49.921 | |
B4 | B1 | H5 | 128.013 | B4 | B1 | H7 | 117.187 | |
B4 | B1 | H8 | 49.921 | B4 | B2 | H6 | 128.013 | |
B4 | B2 | H9 | 49.921 | B4 | B2 | H10 | 117.187 | |
H5 | B1 | H7 | 111.352 | H5 | B1 | H8 | 111.352 | |
H6 | B2 | H9 | 111.352 | H6 | B2 | H10 | 111.352 | |
H7 | B1 | H8 | 93.618 | H7 | B3 | H10 | 138.988 | |
H7 | B3 | H11 | 95.730 | H7 | B3 | H12 | 104.244 | |
H8 | B4 | H9 | 138.988 | H8 | B4 | H13 | 95.730 | |
H8 | B4 | H14 | 104.244 | H9 | B2 | H10 | 93.618 | |
H9 | B4 | H13 | 95.730 | H9 | B4 | H14 | 104.244 | |
H10 | B3 | H11 | 95.730 | H10 | B3 | H12 | 104.244 | |
H11 | B3 | H12 | 118.823 | H13 | B4 | H14 | 118.823 |