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 | C1 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -340.386522 |
Energy at 298.15K | |
HF Energy | -339.751912 |
Nuclear repulsion energy | 262.311742 |
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 | 3224 | 3056 | 13.81 | |||
2 | A1 | 3015 | 2858 | 169.30 | |||
3 | A1 | 1605 | 1522 | 8.86 | |||
4 | A1 | 1230 | 1166 | 6.64 | |||
5 | A1 | 946 | 897 | 74.99 | |||
6 | A1 | 698 | 662 | 0.76 | |||
7 | A1 | 443 | 420 | 25.02 | |||
8 | A2 | 1423 | 1349 | 0.00 | |||
9 | A2 | 1262 | 1196 | 0.00 | |||
10 | A2 | 929 | 881 | 0.00 | |||
11 | E | 3218 | 3051 | 23.40 | |||
11 | E | 3218 | 3051 | 23.40 | |||
12 | E | 3002 | 2846 | 19.77 | |||
12 | E | 3002 | 2846 | 19.77 | |||
13 | E | 1586 | 1503 | 0.40 | |||
13 | E | 1586 | 1503 | 0.40 | |||
14 | E | 1478 | 1402 | 23.13 | |||
14 | E | 1478 | 1402 | 23.13 | |||
15 | E | 1338 | 1269 | 0.76 | |||
15 | E | 1338 | 1269 | 0.76 | |||
16 | E | 1149 | 1089 | 109.58 | |||
16 | E | 1149 | 1089 | 109.58 | |||
17 | E | 1049 | 994 | 113.20 | |||
17 | E | 1049 | 994 | 113.20 | |||
18 | E | 892 | 846 | 16.47 | |||
18 | E | 892 | 846 | 16.47 | |||
19 | E | 503 | 476 | 14.16 | |||
19 | E | 503 | 476 | 14.16 | |||
20 | E | 290 | 275 | 0.10 | |||
20 | E | 290 | 275 | 0.10 |
A | B | C |
---|---|---|
0.16478 | 0.16478 | 0.09144 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.369 | 0.192 |
C2 | -1.185 | -0.684 | 0.192 |
C3 | 1.185 | -0.684 | 0.192 |
O4 | -1.213 | 0.700 | -0.276 |
O5 | 1.213 | 0.700 | -0.276 |
O6 | 0.000 | -1.400 | -0.276 |
H7 | 0.000 | 2.365 | -0.239 |
H8 | 0.000 | 1.399 | 1.295 |
H9 | -2.048 | -1.183 | -0.239 |
H10 | -1.212 | -0.700 | 1.295 |
H11 | 2.048 | -1.183 | -0.239 |
H12 | 1.212 | -0.700 | 1.295 |
C1 | C2 | C3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.3709 | 2.3709 | 1.4619 | 1.4619 | 2.8083 | 1.0859 | 1.1028 | 3.3004 | 2.6387 | 3.3004 | 2.6387 | C2 | 2.3709 | 2.3709 | 1.4619 | 2.8083 | 1.4619 | 3.3004 | 2.6387 | 1.0859 | 1.1028 | 3.3004 | 2.6387 | C3 | 2.3709 | 2.3709 | 2.8083 | 1.4619 | 1.4619 | 3.3004 | 2.6387 | 3.3004 | 2.6387 | 1.0859 | 1.1028 | O4 | 1.4619 | 1.4619 | 2.8083 | 2.4250 | 2.4250 | 2.0603 | 2.1041 | 2.0603 | 2.1041 | 3.7656 | 3.2101 | O5 | 1.4619 | 2.8083 | 1.4619 | 2.4250 | 2.4250 | 2.0603 | 2.1041 | 3.7656 | 3.2101 | 2.0603 | 2.1041 | O6 | 2.8083 | 1.4619 | 1.4619 | 2.4250 | 2.4250 | 3.7656 | 3.2101 | 2.0603 | 2.1041 | 2.0603 | 2.1041 | H7 | 1.0859 | 3.3004 | 3.3004 | 2.0603 | 2.0603 | 3.7656 | 1.8127 | 4.0969 | 3.6353 | 4.0969 | 3.6353 | H8 | 1.1028 | 2.6387 | 2.6387 | 2.1041 | 2.1041 | 3.2101 | 1.8127 | 3.6353 | 2.4237 | 3.6353 | 2.4237 | H9 | 3.3004 | 1.0859 | 3.3004 | 2.0603 | 3.7656 | 2.0603 | 4.0969 | 3.6353 | 1.8127 | 4.0969 | 3.6353 | H10 | 2.6387 | 1.1028 | 2.6387 | 2.1041 | 3.2101 | 2.1041 | 3.6353 | 2.4237 | 1.8127 | 3.6353 | 2.4237 | H11 | 3.3004 | 3.3004 | 1.0859 | 3.7656 | 2.0603 | 2.0603 | 4.0969 | 3.6353 | 4.0969 | 3.6353 | 1.8127 | H12 | 2.6387 | 2.6387 | 1.1028 | 3.2101 | 2.1041 | 2.1041 | 3.6353 | 2.4237 | 3.6353 | 2.4237 | 1.8127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 108.370 | C1 | O5 | C3 | 108.370 | |
C2 | O6 | C3 | 108.370 | O4 | C1 | O5 | 112.078 | |
O4 | C1 | H7 | 107.002 | O4 | C1 | H8 | 109.457 | |
O4 | C2 | O6 | 112.078 | O4 | C2 | H9 | 107.002 | |
O4 | C2 | H10 | 109.457 | O5 | C1 | H7 | 107.002 | |
O5 | C1 | H8 | 109.457 | O5 | C3 | O6 | 112.078 | |
O5 | C3 | H11 | 107.002 | O5 | C3 | H12 | 109.457 | |
O6 | C2 | H9 | 107.002 | O6 | C2 | H10 | 109.457 | |
O6 | C3 | H11 | 107.002 | O6 | C3 | H12 | 109.457 | |
H7 | C1 | H8 | 111.832 | H9 | C2 | H10 | 111.832 | |
H11 | C3 | H12 | 111.832 |