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 | 1A |
hartrees | |
---|---|
Energy at 0K | -601.994886 |
Energy at 298.15K | -602.002764 |
HF Energy | -601.533181 |
Nuclear repulsion energy | 219.741062 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3755 | 3624 | 73.70 | |||
2 | A | 3633 | 3507 | 9.12 | |||
3 | A | 3610 | 3485 | 40.19 | |||
4 | A | 3577 | 3453 | 99.82 | |||
5 | A | 3500 | 3379 | 0.54 | |||
6 | A | 1731 | 1671 | 33.87 | |||
7 | A | 1658 | 1600 | 180.53 | |||
8 | A | 1539 | 1485 | 124.48 | |||
9 | A | 1458 | 1407 | 164.63 | |||
10 | A | 1312 | 1266 | 278.46 | |||
11 | A | 1287 | 1243 | 0.03 | |||
12 | A | 1176 | 1135 | 54.12 | |||
13 | A | 990 | 956 | 64.30 | |||
14 | A | 858 | 828 | 116.57 | |||
15 | A | 781 | 754 | 119.94 | |||
16 | A | 683 | 659 | 6.54 | |||
17 | A | 570 | 551 | 117.40 | |||
18 | A | 534 | 516 | 366.93 | |||
19 | A | 511 | 494 | 54.52 | |||
20 | A | 497 | 480 | 1.22 | |||
21 | A | 385 | 371 | 1.77 | |||
22 | A | 334 | 322 | 12.25 | |||
23 | A | 294 | 284 | 9.28 | |||
24 | A | 121 | 117 | 20.09 |
A | B | C |
---|---|---|
0.29226 | 0.08181 | 0.06464 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.632 | -1.723 | 0.000 |
N2 | 0.873 | -0.734 | -0.000 |
S3 | -1.820 | -0.347 | 0.000 |
C4 | -0.178 | 0.187 | -0.000 |
H5 | 1.217 | 1.726 | 0.000 |
H6 | -0.485 | 2.227 | 0.000 |
N7 | 0.224 | 1.503 | -0.000 |
H8 | 2.733 | -0.562 | -0.855 |
H9 | 2.733 | -0.562 | 0.856 |
N10 | 2.239 | -0.295 | 0.000 |
H1 | N2 | S3 | C4 | H5 | H6 | N7 | H8 | H9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0184 | 2.8123 | 2.0749 | 3.4991 | 4.1049 | 3.2521 | 2.5481 | 2.5477 | 2.1498 | N2 | 1.0184 | 2.7204 | 1.3968 | 2.4842 | 3.2568 | 2.3289 | 2.0543 | 2.0543 | 1.4349 | S3 | 2.8123 | 2.7204 | 1.7266 | 3.6768 | 2.8989 | 2.7565 | 4.6372 | 4.6370 | 4.0592 | C4 | 2.0749 | 1.3968 | 1.7266 | 2.0773 | 2.0627 | 1.3760 | 3.1246 | 3.1244 | 2.4643 | H5 | 3.4991 | 2.4842 | 3.6768 | 2.0773 | 1.7735 | 1.0176 | 2.8752 | 2.8752 | 2.2653 | H6 | 4.1049 | 3.2568 | 2.8989 | 2.0627 | 1.7735 | 1.0129 | 4.3428 | 4.3426 | 3.7118 | N7 | 3.2521 | 2.3289 | 2.7565 | 1.3760 | 1.0176 | 1.0129 | 3.3599 | 3.3599 | 2.7006 | H8 | 2.5481 | 2.0543 | 4.6372 | 3.1246 | 2.8752 | 4.3428 | 3.3599 | 1.7111 | 1.0232 | H9 | 2.5477 | 2.0543 | 4.6370 | 3.1244 | 2.8752 | 4.3426 | 3.3599 | 1.7111 | 1.0232 | N10 | 2.1498 | 1.4349 | 4.0592 | 2.4643 | 2.2653 | 3.7118 | 2.7006 | 1.0232 | 1.0232 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | C4 | 117.571 | H1 | N2 | N10 | 121.463 | |
N2 | C4 | S3 | 120.774 | N2 | C4 | N7 | 114.256 | |
N2 | N10 | H8 | 112.301 | N2 | N10 | H9 | 112.307 | |
S3 | C4 | N7 | 124.969 | C4 | N2 | N10 | 120.966 | |
C4 | N7 | H5 | 119.664 | C4 | N7 | H6 | 118.619 | |
H5 | N7 | H6 | 121.717 | H8 | N10 | H9 | 113.482 |