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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -210.886750 |
Energy at 298.15K | -210.894003 |
HF Energy | -210.062656 |
Nuclear repulsion energy | 158.780031 |
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' | 3139 | 3023 | ||||
2 | A' | 3133 | 3018 | ||||
3 | A' | 3066 | 2953 | ||||
4 | A' | 3051 | 2939 | ||||
5 | A' | 2284 | 2200 | ||||
6 | A' | 1522 | 1466 | ||||
7 | A' | 1518 | 1462 | ||||
8 | A' | 1447 | 1394 | ||||
9 | A' | 1362 | 1312 | ||||
10 | A' | 1211 | 1166 | ||||
11 | A' | 1134 | 1092 | ||||
12 | A' | 941 | 906 | ||||
13 | A' | 773 | 744 | ||||
14 | A' | 539 | 519 | ||||
15 | A' | 355 | 342 | ||||
16 | A' | 293 | 282 | ||||
17 | A' | 217 | 209 | ||||
18 | A" | 3137 | 3022 | ||||
19 | A" | 3128 | 3013 | ||||
20 | A" | 3049 | 2937 | ||||
21 | A" | 1505 | 1450 | ||||
22 | A" | 1500 | 1445 | ||||
23 | A" | 1424 | 1372 | ||||
24 | A" | 1347 | 1298 | ||||
25 | A" | 1147 | 1105 | ||||
26 | A" | 986 | 949 | ||||
27 | A" | 952 | 917 | ||||
28 | A" | 557 | 537 | ||||
29 | A" | 227 | 218 | ||||
30 | A" | 182 | 175 |
A | B | C |
---|---|---|
0.26488 | 0.13150 | 0.09644 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.422 | -2.180 | 0.000 |
C2 | 0.024 | -1.085 | 0.000 |
C3 | -0.449 | 0.312 | 0.000 |
C4 | 0.024 | 1.030 | 1.273 |
C5 | 0.024 | 1.030 | -1.273 |
H6 | -1.544 | 0.272 | 0.000 |
H7 | -0.356 | 2.055 | 1.278 |
H8 | -0.333 | 0.519 | 2.170 |
H9 | 1.117 | 1.063 | 1.307 |
H10 | -0.356 | 2.055 | -1.278 |
H11 | -0.333 | 0.519 | -2.170 |
H12 | 1.117 | 1.063 | -1.307 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1644 | 2.6395 | 3.4754 | 3.4754 | 3.1423 | 4.4910 | 3.5449 | 3.5643 | 4.4910 | 3.5449 | 3.5643 | C2 | 1.1644 | 1.4752 | 2.4685 | 2.4685 | 2.0739 | 3.4113 | 2.7228 | 2.7414 | 3.4113 | 2.7228 | 2.7414 | C3 | 2.6395 | 1.4752 | 1.5363 | 1.5363 | 1.0956 | 2.1631 | 2.1833 | 2.1735 | 2.1631 | 2.1833 | 2.1735 | C4 | 3.4754 | 2.4685 | 1.5363 | 2.5461 | 2.1576 | 1.0935 | 1.0923 | 1.0936 | 2.7753 | 3.4993 | 2.8018 | C5 | 3.4754 | 2.4685 | 1.5363 | 2.5461 | 2.1576 | 2.7753 | 3.4993 | 2.8018 | 1.0935 | 1.0923 | 1.0936 | H6 | 3.1423 | 2.0739 | 1.0956 | 2.1576 | 2.1576 | 2.4946 | 2.4975 | 3.0682 | 2.4946 | 2.4975 | 3.0682 | H7 | 4.4910 | 3.4113 | 2.1631 | 1.0935 | 2.7753 | 2.4946 | 1.7760 | 1.7762 | 2.5555 | 3.7745 | 3.1359 | H8 | 3.5449 | 2.7228 | 2.1833 | 1.0923 | 3.4993 | 2.4975 | 1.7760 | 1.7731 | 3.7745 | 4.3407 | 3.8063 | H9 | 3.5643 | 2.7414 | 2.1735 | 1.0936 | 2.8018 | 3.0682 | 1.7762 | 1.7731 | 3.1359 | 3.8063 | 2.6135 | H10 | 4.4910 | 3.4113 | 2.1631 | 2.7753 | 1.0935 | 2.4946 | 2.5555 | 3.7745 | 3.1359 | 1.7760 | 1.7762 | H11 | 3.5449 | 2.7228 | 2.1833 | 3.4993 | 1.0923 | 2.4975 | 3.7745 | 4.3407 | 3.8063 | 1.7760 | 1.7731 | H12 | 3.5643 | 2.7414 | 2.1735 | 2.8018 | 1.0936 | 3.0682 | 3.1359 | 3.8063 | 2.6135 | 1.7762 | 1.7731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 178.767 | C2 | C3 | C4 | 110.092 | |
C2 | C3 | C5 | 110.092 | C2 | C3 | H6 | 106.621 | |
C3 | C4 | H7 | 109.529 | C3 | C4 | H8 | 111.196 | |
C3 | C4 | H9 | 110.342 | C3 | C5 | H10 | 109.529 | |
C3 | C5 | H11 | 111.196 | C3 | C5 | H12 | 110.342 | |
C4 | C3 | C5 | 111.926 | C4 | C3 | H6 | 108.978 | |
C5 | C3 | H6 | 108.978 | H7 | C4 | H8 | 108.685 | |
H7 | C4 | H9 | 108.610 | H8 | C4 | H9 | 108.418 | |
H10 | C5 | H11 | 108.685 | H10 | C5 | H12 | 108.610 | |
H11 | C5 | H12 | 108.418 |