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 | -250.446992 |
Energy at 298.15K | -250.460493 |
Nuclear repulsion energy | 253.256009 |
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 | 3416 | 3284 | 3.69 | |||
2 | A | 3147 | 3025 | 60.37 | |||
3 | A | 3125 | 3004 | 5.89 | |||
4 | A | 3091 | 2971 | 22.32 | |||
5 | A | 3074 | 2955 | 27.86 | |||
6 | A | 2929 | 2815 | 73.36 | |||
7 | A | 1715 | 1648 | 20.98 | |||
8 | A | 1567 | 1506 | 3.14 | |||
9 | A | 1547 | 1487 | 8.42 | |||
10 | A | 1409 | 1355 | 29.95 | |||
11 | A | 1352 | 1299 | 0.61 | |||
12 | A | 1338 | 1286 | 0.84 | |||
13 | A | 1267 | 1218 | 1.77 | |||
14 | A | 1217 | 1170 | 0.23 | |||
15 | A | 1125 | 1081 | 4.15 | |||
16 | A | 1051 | 1010 | 0.10 | |||
17 | A | 998 | 959 | 3.31 | |||
18 | A | 901 | 866 | 2.09 | |||
19 | A | 879 | 845 | 0.14 | |||
20 | A | 772 | 742 | 6.07 | |||
21 | A | 731 | 703 | 179.34 | |||
22 | A | 546 | 525 | 3.90 | |||
23 | A | 460 | 443 | 15.98 | |||
24 | A | 185 | 178 | 0.99 | |||
25 | A | 3513 | 3377 | 0.16 | |||
26 | A | 3131 | 3009 | 7.45 | |||
27 | A | 3112 | 2991 | 17.55 | |||
28 | A | 3077 | 2957 | 42.22 | |||
29 | A | 3071 | 2951 | 13.03 | |||
30 | A | 1539 | 1479 | 5.78 | |||
31 | A | 1531 | 1471 | 0.97 | |||
32 | A | 1409 | 1355 | 0.54 | |||
33 | A | 1358 | 1305 | 1.29 | |||
34 | A | 1329 | 1278 | 0.55 | |||
35 | A | 1308 | 1258 | 2.93 | |||
36 | A | 1243 | 1194 | 0.41 | |||
37 | A | 1218 | 1171 | 1.89 | |||
38 | A | 1042 | 1002 | 0.27 | |||
39 | A | 1006 | 967 | 0.26 | |||
40 | A | 942 | 905 | 4.16 | |||
41 | A | 833 | 801 | 0.00 | |||
42 | A | 644 | 619 | 0.13 | |||
43 | A | 351 | 337 | 14.06 | |||
44 | A | 240 | 231 | 43.08 | |||
45 | A | 41 | 40 | 0.09 |
A | B | C |
---|---|---|
0.21079 | 0.09923 | 0.07424 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.073 | 1.869 | 0.000 |
C2 | 0.000 | 0.862 | 0.000 |
H3 | 1.028 | 1.278 | 0.000 |
H4 | -1.039 | 2.461 | 0.835 |
H5 | -1.039 | 2.461 | -0.835 |
C6 | 0.691 | -1.347 | 0.785 |
C7 | 0.691 | -1.347 | -0.785 |
C8 | -0.138 | -0.101 | -1.195 |
C9 | -0.138 | -0.101 | 1.195 |
H10 | 0.258 | -2.267 | -1.192 |
H11 | 0.258 | -2.267 | 1.192 |
H12 | 1.717 | -1.263 | 1.160 |
H13 | 1.717 | -1.263 | -1.160 |
H14 | -1.204 | -0.347 | -1.273 |
H15 | -1.204 | -0.347 | 1.273 |
H16 | 0.197 | 0.338 | -2.142 |
H17 | 0.197 | 0.338 | 2.142 |
N1 | C2 | H3 | H4 | H5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4718 | 2.1831 | 1.0242 | 1.0242 | 3.7514 | 3.7514 | 2.4871 | 2.4871 | 4.5052 | 4.5052 | 4.3520 | 4.3520 | 2.5593 | 2.5593 | 2.9238 | 2.9238 | C2 | 1.4718 | 1.1089 | 2.0818 | 2.0818 | 2.4441 | 2.4441 | 1.5414 | 1.5414 | 3.3579 | 3.3579 | 2.9679 | 2.9679 | 2.1292 | 2.1292 | 2.2143 | 2.2143 | H3 | 2.1831 | 1.1089 | 2.5241 | 2.5241 | 2.7603 | 2.7603 | 2.1658 | 2.1658 | 3.8177 | 3.8177 | 2.8764 | 2.8764 | 3.0404 | 3.0404 | 2.4828 | 2.4828 | H4 | 1.0242 | 2.0818 | 2.5241 | 1.6707 | 4.1828 | 4.4854 | 3.3911 | 2.7397 | 5.3048 | 4.9151 | 4.6439 | 5.0441 | 3.5154 | 2.8467 | 3.8604 | 2.7828 | H5 | 1.0242 | 2.0818 | 2.5241 | 1.6707 | 4.4854 | 4.1828 | 2.7397 | 3.3911 | 4.9151 | 5.3048 | 5.0441 | 4.6439 | 2.8467 | 3.5154 | 2.7828 | 3.8604 | C6 | 3.7514 | 2.4441 | 2.7603 | 4.1828 | 4.4854 | 1.5699 | 2.4820 | 1.5516 | 2.2226 | 1.0946 | 1.0959 | 2.2009 | 2.9711 | 2.1976 | 3.4134 | 2.2192 | C7 | 3.7514 | 2.4441 | 2.7603 | 4.4854 | 4.1828 | 1.5699 | 1.5516 | 2.4820 | 1.0946 | 2.2226 | 2.2009 | 1.0959 | 2.1976 | 2.9711 | 2.2192 | 3.4134 | C8 | 2.4871 | 1.5414 | 2.1658 | 3.3911 | 2.7397 | 2.4820 | 1.5516 | 2.3905 | 2.2012 | 3.2470 | 3.2154 | 2.1889 | 1.0967 | 2.7001 | 1.0963 | 3.3829 | C9 | 2.4871 | 1.5414 | 2.1658 | 2.7397 | 3.3911 | 1.5516 | 2.4820 | 2.3905 | 3.2470 | 2.2012 | 2.1889 | 3.2154 | 2.7001 | 1.0967 | 3.3829 | 1.0963 | H10 | 4.5052 | 3.3579 | 3.8177 | 5.3048 | 4.9151 | 2.2226 | 1.0946 | 2.2012 | 3.2470 | 2.3834 | 2.9442 | 1.7713 | 2.4144 | 3.4495 | 2.7729 | 4.2310 | H11 | 4.5052 | 3.3579 | 3.8177 | 4.9151 | 5.3048 | 1.0946 | 2.2226 | 3.2470 | 2.2012 | 2.3834 | 1.7713 | 2.9442 | 3.4495 | 2.4144 | 4.2310 | 2.7729 | H12 | 4.3520 | 2.9679 | 2.8764 | 4.6439 | 5.0441 | 1.0959 | 2.2009 | 3.2154 | 2.1889 | 2.9442 | 1.7713 | 2.3206 | 3.9107 | 3.0633 | 3.9722 | 2.4157 | H13 | 4.3520 | 2.9679 | 2.8764 | 5.0441 | 4.6439 | 2.2009 | 1.0959 | 2.1889 | 3.2154 | 1.7713 | 2.9442 | 2.3206 | 3.0633 | 3.9107 | 2.4157 | 3.9722 | H14 | 2.5593 | 2.1292 | 3.0404 | 3.5154 | 2.8467 | 2.9711 | 2.1976 | 1.0967 | 2.7001 | 2.4144 | 3.4495 | 3.9107 | 3.0633 | 2.5466 | 1.7852 | 3.7547 | H15 | 2.5593 | 2.1292 | 3.0404 | 2.8467 | 3.5154 | 2.1976 | 2.9711 | 2.7001 | 1.0967 | 3.4495 | 2.4144 | 3.0633 | 3.9107 | 2.5466 | 3.7547 | 1.7852 | H16 | 2.9238 | 2.2143 | 2.4828 | 3.8604 | 2.7828 | 3.4134 | 2.2192 | 1.0963 | 3.3829 | 2.7729 | 4.2310 | 3.9722 | 2.4157 | 1.7852 | 3.7547 | 4.2846 | H17 | 2.9238 | 2.2143 | 2.4828 | 2.7828 | 3.8604 | 2.2192 | 3.4134 | 3.3829 | 1.0963 | 4.2310 | 2.7729 | 2.4157 | 3.9722 | 3.7547 | 1.7852 | 4.2846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H3 | 114.815 | N1 | C2 | C8 | 111.239 | |
N1 | C2 | C9 | 111.239 | C2 | N1 | H4 | 111.774 | |
C2 | N1 | H5 | 111.774 | C2 | C8 | C7 | 104.410 | |
C2 | C8 | H14 | 106.406 | C2 | C8 | H16 | 113.092 | |
C2 | C9 | C6 | 104.410 | C2 | C9 | H15 | 106.406 | |
C2 | C9 | H17 | 113.092 | H3 | C2 | C8 | 108.506 | |
H3 | C2 | C9 | 108.506 | H4 | N1 | H5 | 109.287 | |
C6 | C7 | C8 | 105.333 | C6 | C7 | H10 | 111.815 | |
C6 | C7 | H13 | 110.028 | C6 | C9 | H15 | 110.991 | |
C6 | C9 | H17 | 112.741 | C7 | C6 | C9 | 105.333 | |
C7 | C6 | H11 | 111.815 | C7 | C6 | H12 | 110.028 | |
C7 | C8 | H14 | 110.991 | C7 | C8 | H16 | 112.741 | |
C8 | C2 | C9 | 101.688 | C8 | C7 | H10 | 111.402 | |
C8 | C7 | H13 | 110.351 | C9 | C6 | H11 | 111.402 | |
C9 | C6 | H12 | 110.351 | H10 | C7 | H13 | 107.923 | |
H11 | C6 | H12 | 107.923 | H14 | C8 | H16 | 108.985 | |
H15 | C9 | H17 | 108.985 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.685 | |||
2 | C | -0.092 | |||
3 | H | 0.180 | |||
4 | H | 0.276 | |||
5 | H | 0.276 | |||
6 | C | -0.427 | |||
7 | C | -0.427 | |||
8 | C | -0.406 | |||
9 | C | -0.406 | |||
10 | H | 0.215 | |||
11 | H | 0.215 | |||
12 | H | 0.212 | |||
13 | H | 0.212 | |||
14 | H | 0.229 | |||
15 | H | 0.229 | |||
16 | H | 0.200 | |||
17 | H | 0.200 |
x | y | z | Total | |
---|---|---|---|---|
0.971 | 0.897 | 0.000 | 1.322 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 172.192 |
---|---|
(<r2>)1/2 | 13.122 |