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 | -307.428871 |
Energy at 298.15K | -307.434419 |
HF Energy | -306.356670 |
Nuclear repulsion energy | 309.882430 |
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 | 3277 | 3135 | 8.73 | |||
2 | A1 | 3237 | 3097 | 11.19 | |||
3 | A1 | 3221 | 3081 | 13.09 | |||
4 | A1 | 1742 | 1667 | 1.70 | |||
5 | A1 | 1585 | 1517 | 1.57 | |||
6 | A1 | 1530 | 1464 | 2.67 | |||
7 | A1 | 1448 | 1385 | 9.06 | |||
8 | A1 | 1187 | 1136 | 0.06 | |||
9 | A1 | 1108 | 1060 | 0.08 | |||
10 | A1 | 1063 | 1017 | 0.23 | |||
11 | A1 | 974 | 932 | 3.27 | |||
12 | A1 | 824 | 789 | 0.48 | |||
13 | A1 | 545 | 521 | 0.16 | |||
14 | A2 | 952 | 911 | 0.00 | |||
15 | A2 | 893 | 854 | 0.00 | |||
16 | A2 | 866 | 828 | 0.00 | |||
17 | A2 | 663 | 634 | 0.00 | |||
18 | A2 | 556 | 532 | 0.00 | |||
19 | A2 | 292 | 279 | 0.00 | |||
20 | B1 | 903 | 864 | 5.92 | |||
21 | B1 | 753 | 721 | 83.70 | |||
22 | B1 | 718 | 687 | 8.81 | |||
23 | B1 | 347 | 332 | 1.85 | |||
24 | B1 | 234 | 224 | 11.42 | |||
25 | B2 | 3247 | 3107 | 1.60 | |||
26 | B2 | 3230 | 3091 | 26.60 | |||
27 | B2 | 3206 | 3067 | 0.10 | |||
28 | B2 | 1712 | 1638 | 0.07 | |||
29 | B2 | 1472 | 1408 | 3.50 | |||
30 | B2 | 1308 | 1252 | 4.41 | |||
31 | B2 | 1261 | 1207 | 12.20 | |||
32 | B2 | 1099 | 1052 | 1.56 | |||
33 | B2 | 1051 | 1005 | 0.66 | |||
34 | B2 | 879 | 841 | 0.63 | |||
35 | B2 | 656 | 627 | 1.40 | |||
36 | B2 | 420 | 402 | 3.13 |
A | B | C |
---|---|---|
0.15828 | 0.07221 | 0.04959 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.456 | -0.624 |
C2 | 0.000 | 0.691 | -1.862 |
C3 | 0.000 | -0.691 | -1.862 |
C4 | 0.000 | -1.456 | -0.624 |
C5 | 0.000 | -0.682 | 2.061 |
C6 | 0.000 | 0.682 | 2.061 |
C7 | 0.000 | 0.724 | 0.530 |
C8 | 0.000 | -0.724 | 0.530 |
H9 | 0.000 | 2.551 | -0.652 |
H10 | 0.000 | 1.232 | -2.814 |
H11 | 0.000 | -1.232 | -2.814 |
H12 | 0.000 | -2.551 | -0.652 |
H13 | 0.000 | -1.459 | 2.832 |
H14 | 0.000 | 1.459 | 2.832 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4553 | 2.4777 | 2.9113 | 3.4318 | 2.7935 | 1.3661 | 2.4664 | 1.0958 | 2.2020 | 3.4673 | 4.0069 | 4.5205 | 3.4552 | C2 | 1.4553 | 1.3811 | 2.4777 | 4.1557 | 3.9223 | 2.3921 | 2.7789 | 2.2191 | 1.0958 | 2.1456 | 3.4599 | 5.1621 | 4.7557 | C3 | 2.4777 | 1.3811 | 1.4553 | 3.9223 | 4.1557 | 2.7789 | 2.3921 | 3.4599 | 2.1456 | 1.0958 | 2.2191 | 4.7557 | 5.1621 | C4 | 2.9113 | 2.4777 | 1.4553 | 2.7935 | 3.4318 | 2.4664 | 1.3661 | 4.0069 | 3.4673 | 2.2020 | 1.0958 | 3.4552 | 4.5205 | C5 | 3.4318 | 4.1557 | 3.9223 | 2.7935 | 1.3648 | 2.0787 | 1.5311 | 4.2208 | 5.2374 | 4.9059 | 3.2942 | 1.0944 | 2.2761 | C6 | 2.7935 | 3.9223 | 4.1557 | 3.4318 | 1.3648 | 1.5311 | 2.0787 | 3.2942 | 4.9059 | 5.2374 | 4.2208 | 2.2761 | 1.0944 | C7 | 1.3661 | 2.3921 | 2.7789 | 2.4664 | 2.0787 | 1.5311 | 1.4484 | 2.1761 | 3.3828 | 3.8746 | 3.4822 | 3.1723 | 2.4159 | C8 | 2.4664 | 2.7789 | 2.3921 | 1.3661 | 1.5311 | 2.0787 | 1.4484 | 3.4822 | 3.8746 | 3.3828 | 2.1761 | 2.4159 | 3.1723 | H9 | 1.0958 | 2.2191 | 3.4599 | 4.0069 | 4.2208 | 3.2942 | 2.1761 | 3.4822 | 2.5327 | 4.3574 | 5.1022 | 5.3121 | 3.6509 | H10 | 2.2020 | 1.0958 | 2.1456 | 3.4673 | 5.2374 | 4.9059 | 3.3828 | 3.8746 | 2.5327 | 2.4640 | 4.3574 | 6.2545 | 5.6504 | H11 | 3.4673 | 2.1456 | 1.0958 | 2.2020 | 4.9059 | 5.2374 | 3.8746 | 3.3828 | 4.3574 | 2.4640 | 2.5327 | 5.6504 | 6.2545 | H12 | 4.0069 | 3.4599 | 2.2191 | 1.0958 | 3.2942 | 4.2208 | 3.4822 | 2.1761 | 5.1022 | 4.3574 | 2.5327 | 3.6509 | 5.3121 | H13 | 4.5205 | 5.1621 | 4.7557 | 3.4552 | 1.0944 | 2.2761 | 3.1723 | 2.4159 | 5.3121 | 6.2545 | 5.6504 | 3.6509 | 2.9183 | H14 | 3.4552 | 4.7557 | 5.1621 | 4.5205 | 2.2761 | 1.0944 | 2.4159 | 3.1723 | 3.6509 | 5.6504 | 6.2545 | 5.3121 | 2.9183 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.717 | C1 | C2 | H10 | 118.671 | |
C1 | C7 | C6 | 149.192 | C1 | C7 | N8 | 122.372 | |
C2 | C1 | C7 | 115.912 | C2 | C1 | H9 | 120.225 | |
C2 | C3 | C4 | 121.717 | C2 | C3 | H11 | 119.613 | |
C3 | C2 | H10 | 119.613 | C3 | C4 | N8 | 115.912 | |
C3 | C4 | H12 | 120.225 | C4 | C3 | H11 | 118.671 | |
C4 | N8 | C5 | 149.192 | C4 | N8 | C7 | 122.372 | |
C5 | C6 | C7 | 91.564 | C5 | C6 | H14 | 135.216 | |
C5 | N8 | C7 | 88.436 | C6 | C5 | N8 | 91.564 | |
C6 | C5 | H13 | 135.216 | C6 | C7 | N8 | 88.436 | |
C7 | C1 | H9 | 123.863 | C7 | C6 | H14 | 133.220 | |
N8 | C4 | H12 | 123.863 | N8 | C5 | H13 | 133.220 |