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 | -173.807477 |
Energy at 298.15K | -173.818170 |
HF Energy | -173.285333 |
Nuclear repulsion energy | 136.067612 |
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' | 3602 | 3327 | 0.58 | |||
2 | A' | 3243 | 2996 | 54.34 | |||
3 | A' | 3223 | 2977 | 48.81 | |||
4 | A' | 3152 | 2911 | 4.07 | |||
5 | A' | 3064 | 2830 | 75.88 | |||
6 | A' | 1770 | 1635 | 40.66 | |||
7 | A' | 1601 | 1479 | 5.94 | |||
8 | A' | 1588 | 1467 | 3.07 | |||
9 | A' | 1514 | 1398 | 16.86 | |||
10 | A' | 1469 | 1357 | 17.63 | |||
11 | A' | 1281 | 1183 | 4.73 | |||
12 | A' | 1239 | 1144 | 26.50 | |||
13 | A' | 1060 | 979 | 4.41 | |||
14 | A' | 941 | 870 | 138.86 | |||
15 | A' | 869 | 803 | 0.32 | |||
16 | A' | 498 | 460 | 12.19 | |||
17 | A' | 384 | 355 | 0.13 | |||
18 | A' | 286 | 264 | 0.28 | |||
19 | A" | 3689 | 3408 | 0.04 | |||
20 | A" | 3237 | 2990 | 0.97 | |||
21 | A" | 3220 | 2974 | 20.81 | |||
22 | A" | 3147 | 2907 | 38.25 | |||
23 | A" | 1581 | 1461 | 0.22 | |||
24 | A" | 1579 | 1458 | 0.32 | |||
25 | A" | 1520 | 1404 | 17.46 | |||
26 | A" | 1475 | 1363 | 0.02 | |||
27 | A" | 1335 | 1233 | 0.00 | |||
28 | A" | 1101 | 1017 | 0.91 | |||
29 | A" | 1020 | 942 | 0.42 | |||
30 | A" | 982 | 907 | 0.20 | |||
31 | A" | 423 | 391 | 6.40 | |||
32 | A" | 315 | 291 | 45.45 | |||
33 | A" | 236 | 218 | 7.37 |
A | B | C |
---|---|---|
0.28096 | 0.26785 | 0.15675 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.365 | 0.000 |
N2 | -1.386 | -0.103 | 0.000 |
H3 | 0.067 | 1.463 | 0.000 |
C4 | 0.686 | -0.148 | 1.257 |
C5 | 0.686 | -0.148 | -1.257 |
H6 | -1.873 | 0.260 | -0.810 |
H7 | -1.873 | 0.260 | 0.810 |
H8 | 0.652 | -1.237 | 1.280 |
H9 | 0.652 | -1.237 | -1.280 |
H10 | 1.728 | 0.172 | 1.291 |
H11 | 1.728 | 0.172 | -1.291 |
H12 | 0.192 | 0.226 | 2.155 |
H13 | 0.192 | 0.226 | -2.155 |
C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4626 | 1.0994 | 1.5212 | 1.5212 | 2.0436 | 2.0436 | 2.1515 | 2.1515 | 2.1656 | 2.1656 | 2.1676 | 2.1676 | N2 | 1.4626 | 2.1354 | 2.4239 | 2.4239 | 1.0124 | 1.0124 | 2.6598 | 2.6598 | 3.3819 | 3.3819 | 2.6904 | 2.6904 | H3 | 1.0994 | 2.1354 | 2.1349 | 2.1349 | 2.4222 | 2.4222 | 3.0442 | 3.0442 | 2.4681 | 2.4681 | 2.4876 | 2.4876 | C4 | 1.5212 | 2.4239 | 2.1349 | 2.5133 | 3.3150 | 2.6301 | 1.0895 | 2.7603 | 1.0900 | 2.7711 | 1.0913 | 3.4671 | C5 | 1.5212 | 2.4239 | 2.1349 | 2.5133 | 2.6301 | 3.3150 | 2.7603 | 1.0895 | 2.7711 | 1.0900 | 3.4671 | 1.0913 | H6 | 2.0436 | 1.0124 | 2.4222 | 3.3150 | 2.6301 | 1.6203 | 3.6028 | 2.9722 | 4.1702 | 3.6340 | 3.6131 | 2.4643 | H7 | 2.0436 | 1.0124 | 2.4222 | 2.6301 | 3.3150 | 1.6203 | 2.9722 | 3.6028 | 3.6340 | 4.1702 | 2.4643 | 3.6131 | H8 | 2.1515 | 2.6598 | 3.0442 | 1.0895 | 2.7603 | 3.6028 | 2.9722 | 2.5592 | 1.7732 | 3.1230 | 1.7652 | 3.7609 | H9 | 2.1515 | 2.6598 | 3.0442 | 2.7603 | 1.0895 | 2.9722 | 3.6028 | 2.5592 | 3.1230 | 1.7732 | 3.7609 | 1.7652 | H10 | 2.1656 | 3.3819 | 2.4681 | 1.0900 | 2.7711 | 4.1702 | 3.6340 | 1.7732 | 3.1230 | 2.5825 | 1.7628 | 3.7731 | H11 | 2.1656 | 3.3819 | 2.4681 | 2.7711 | 1.0900 | 3.6340 | 4.1702 | 3.1230 | 1.7732 | 2.5825 | 3.7731 | 1.7628 | H12 | 2.1676 | 2.6904 | 2.4876 | 1.0913 | 3.4671 | 3.6131 | 2.4643 | 1.7652 | 3.7609 | 1.7628 | 3.7731 | 4.3092 | H13 | 2.1676 | 2.6904 | 2.4876 | 3.4671 | 1.0913 | 2.4643 | 3.6131 | 3.7609 | 1.7652 | 3.7731 | 1.7628 | 4.3092 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.983 | C1 | N2 | H7 | 109.983 | |
C1 | C4 | H8 | 109.890 | C1 | C4 | H10 | 110.986 | |
C1 | C4 | H12 | 111.073 | C1 | C5 | H9 | 109.890 | |
C1 | C5 | H11 | 110.986 | C1 | C5 | H13 | 111.073 | |
N2 | C1 | H3 | 112.138 | N2 | C1 | C4 | 108.639 | |
N2 | C1 | C5 | 108.639 | H3 | C1 | C4 | 108.028 | |
H3 | C1 | C5 | 108.028 | C4 | C1 | C5 | 111.399 | |
H6 | N2 | H7 | 106.297 | H8 | C4 | H10 | 108.886 | |
H8 | C4 | H12 | 108.082 | H9 | C5 | H11 | 108.886 | |
H9 | C5 | H13 | 108.082 | H10 | C4 | H12 | 107.835 | |
H11 | C5 | H13 | 107.835 |
Electronic state