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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -213.274931 |
Energy at 298.15K | -213.287598 |
HF Energy | -212.386798 |
Nuclear repulsion energy | 188.226793 |
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' | 3497 | 3366 | ||||
2 | A' | 3134 | 3017 | ||||
3 | A' | 3114 | 2997 | ||||
4 | A' | 3065 | 2950 | ||||
5 | A' | 3042 | 2928 | ||||
6 | A' | 2953 | 2843 | ||||
7 | A' | 1542 | 1484 | ||||
8 | A' | 1515 | 1458 | ||||
9 | A' | 1502 | 1445 | ||||
10 | A' | 1451 | 1396 | ||||
11 | A' | 1414 | 1361 | ||||
12 | A' | 1331 | 1281 | ||||
13 | A' | 1250 | 1203 | ||||
14 | A' | 1180 | 1135 | ||||
15 | A' | 1070 | 1030 | ||||
16 | A' | 916 | 882 | ||||
17 | A' | 836 | 805 | ||||
18 | A' | 800 | 770 | ||||
19 | A' | 426 | 410 | ||||
20 | A' | 252 | 243 | ||||
21 | A' | 185 | 178 | ||||
22 | A' | 109 | 105 | ||||
23 | A" | 3134 | 3016 | ||||
24 | A" | 3114 | 2997 | ||||
25 | A" | 3062 | 2947 | ||||
26 | A" | 3042 | 2928 | ||||
27 | A" | 2950 | 2839 | ||||
28 | A" | 1529 | 1472 | ||||
29 | A" | 1515 | 1459 | ||||
30 | A" | 1510 | 1453 | ||||
31 | A" | 1490 | 1434 | ||||
32 | A" | 1429 | 1376 | ||||
33 | A" | 1370 | 1319 | ||||
34 | A" | 1291 | 1243 | ||||
35 | A" | 1168 | 1124 | ||||
36 | A" | 1124 | 1082 | ||||
37 | A" | 1074 | 1034 | ||||
38 | A" | 949 | 913 | ||||
39 | A" | 816 | 785 | ||||
40 | A" | 426 | 410 | ||||
41 | A" | 253 | 244 | ||||
42 | A" | 92 | 88 |
A | B | C |
---|---|---|
0.59272 | 0.06987 | 0.06591 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.018 | -0.292 | 0.000 |
C2 | 0.018 | 0.518 | 1.218 |
C3 | 0.018 | 0.518 | -1.218 |
C4 | 0.018 | -0.368 | 2.459 |
C5 | 0.018 | -0.368 | -2.459 |
H6 | -0.814 | -0.880 | 0.000 |
H7 | -0.839 | 1.215 | 1.256 |
H8 | 0.927 | 1.130 | 1.203 |
H9 | -0.839 | 1.215 | -1.256 |
H10 | 0.927 | 1.130 | -1.203 |
H11 | 0.059 | 0.238 | 3.368 |
H12 | -0.893 | -0.976 | 2.502 |
H13 | 0.879 | -1.040 | 2.441 |
H14 | 0.059 | 0.238 | -3.368 |
H15 | -0.893 | -0.976 | -2.502 |
H16 | 0.879 | -1.040 | -2.441 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4632 | 1.4632 | 2.4599 | 2.4599 | 1.0180 | 2.1408 | 2.0726 | 2.1408 | 2.0726 | 3.4097 | 2.7487 | 2.6941 | 3.4097 | 2.7487 | 2.6941 | C2 | 1.4632 | 2.4366 | 1.5246 | 3.7823 | 2.0323 | 1.1048 | 1.0958 | 2.7098 | 2.6574 | 2.1682 | 2.1699 | 2.1598 | 4.5950 | 4.1111 | 4.0692 | C3 | 1.4632 | 2.4366 | 3.7823 | 1.5246 | 2.0323 | 2.7098 | 2.6574 | 1.1048 | 1.0958 | 4.5950 | 4.1111 | 4.0692 | 2.1682 | 2.1699 | 2.1598 | C4 | 2.4599 | 1.5246 | 3.7823 | 4.9174 | 2.6453 | 2.1646 | 2.1561 | 4.1281 | 4.0592 | 1.0938 | 1.0953 | 1.0926 | 5.8582 | 5.0799 | 5.0197 | C5 | 2.4599 | 3.7823 | 1.5246 | 4.9174 | 2.6453 | 4.1281 | 4.0592 | 2.1646 | 2.1561 | 5.8582 | 5.0799 | 5.0197 | 1.0938 | 1.0953 | 1.0926 | H6 | 1.0180 | 2.0323 | 2.0323 | 2.6453 | 2.6453 | 2.4427 | 2.9181 | 2.4427 | 2.9181 | 3.6545 | 2.5050 | 2.9745 | 3.6545 | 2.5050 | 2.9745 | H7 | 2.1408 | 1.1048 | 2.7098 | 2.1646 | 4.1281 | 2.4427 | 1.7685 | 2.5127 | 3.0285 | 2.4938 | 2.5206 | 3.0723 | 4.8109 | 4.3504 | 4.6588 | H8 | 2.0726 | 1.0958 | 2.6574 | 2.1561 | 4.0592 | 2.9181 | 1.7685 | 3.0285 | 2.4055 | 2.4972 | 3.0713 | 2.4990 | 4.7370 | 4.6335 | 4.2411 | H9 | 2.1408 | 2.7098 | 1.1048 | 4.1281 | 2.1646 | 2.4427 | 2.5127 | 3.0285 | 1.7685 | 4.8109 | 4.3504 | 4.6588 | 2.4938 | 2.5206 | 3.0723 | H10 | 2.0726 | 2.6574 | 1.0958 | 4.0592 | 2.1561 | 2.9181 | 3.0285 | 2.4055 | 1.7685 | 4.7370 | 4.6335 | 4.2411 | 2.4972 | 3.0713 | 2.4990 | H11 | 3.4097 | 2.1682 | 4.5950 | 1.0938 | 5.8582 | 3.6545 | 2.4938 | 2.4972 | 4.8109 | 4.7370 | 1.7693 | 1.7794 | 6.7359 | 6.0692 | 6.0039 | H12 | 2.7487 | 2.1699 | 4.1111 | 1.0953 | 5.0799 | 2.5050 | 2.5206 | 3.0713 | 4.3504 | 4.6335 | 1.7693 | 1.7739 | 6.0692 | 5.0038 | 5.2509 | H13 | 2.6941 | 2.1598 | 4.0692 | 1.0926 | 5.0197 | 2.9745 | 3.0723 | 2.4990 | 4.6588 | 4.2411 | 1.7794 | 1.7739 | 6.0039 | 5.2509 | 4.8814 | H14 | 3.4097 | 4.5950 | 2.1682 | 5.8582 | 1.0938 | 3.6545 | 4.8109 | 4.7370 | 2.4938 | 2.4972 | 6.7359 | 6.0692 | 6.0039 | 1.7693 | 1.7794 | H15 | 2.7487 | 4.1111 | 2.1699 | 5.0799 | 1.0953 | 2.5050 | 4.3504 | 4.6335 | 2.5206 | 3.0713 | 6.0692 | 5.0038 | 5.2509 | 1.7693 | 1.7739 | H16 | 2.6941 | 4.0692 | 2.1598 | 5.0197 | 1.0926 | 2.9745 | 4.6588 | 4.2411 | 3.0723 | 2.4990 | 6.0039 | 5.2509 | 4.8814 | 1.7794 | 1.7739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 110.816 | N1 | C2 | H7 | 112.200 | |
N1 | C2 | H8 | 107.305 | N1 | C3 | C5 | 110.816 | |
N1 | C3 | H9 | 112.200 | N1 | C3 | H10 | 107.305 | |
C2 | N1 | C3 | 112.739 | C2 | N1 | H6 | 108.649 | |
C2 | C4 | H11 | 110.724 | C2 | C4 | H12 | 110.774 | |
C2 | C4 | H13 | 110.129 | C3 | N1 | H6 | 108.649 | |
C3 | C5 | H14 | 110.724 | C3 | C5 | H15 | 110.774 | |
C3 | C5 | H16 | 110.129 | C4 | C2 | H7 | 109.789 | |
C4 | C2 | H8 | 109.650 | C5 | C3 | H8 | 151.056 | |
C5 | C3 | H10 | 109.650 | H7 | C2 | H8 | 106.956 | |
H9 | C3 | H10 | 106.956 | H11 | C4 | H12 | 107.844 | |
H11 | C4 | H13 | 108.949 | H12 | C4 | H13 | 108.346 | |
H14 | C5 | H15 | 107.844 | H14 | C5 | H16 | 108.949 | |
H15 | C5 | H16 | 108.346 |