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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -269.107494 |
Energy at 298.15K | -269.122215 |
Nuclear repulsion energy | 268.923567 |
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 | 3517 | 3386 | 1.02 | |||
2 | A | 3478 | 3349 | 4.52 | |||
3 | A | 3128 | 3011 | 49.02 | |||
4 | A | 3101 | 2986 | 59.36 | |||
5 | A | 3035 | 2921 | 0.66 | |||
6 | A | 3012 | 2900 | 53.43 | |||
7 | A | 1712 | 1649 | 24.95 | |||
8 | A | 1707 | 1643 | 38.65 | |||
9 | A | 1521 | 1465 | 13.75 | |||
10 | A | 1516 | 1459 | 7.85 | |||
11 | A | 1480 | 1425 | 0.48 | |||
12 | A | 1421 | 1368 | 13.82 | |||
13 | A | 1374 | 1322 | 6.00 | |||
14 | A | 1266 | 1219 | 7.91 | |||
15 | A | 1225 | 1180 | 22.83 | |||
16 | A | 1119 | 1078 | 13.67 | |||
17 | A | 1023 | 984 | 0.98 | |||
18 | A | 930 | 895 | 93.04 | |||
19 | A | 897 | 863 | 165.61 | |||
20 | A | 859 | 827 | 186.62 | |||
21 | A | 736 | 708 | 19.81 | |||
22 | A | 508 | 489 | 13.45 | |||
23 | A | 420 | 405 | 11.10 | |||
24 | A | 358 | 345 | 0.08 | |||
25 | A | 269 | 259 | 0.37 | |||
26 | A | 252 | 242 | 5.96 | |||
27 | A | 3602 | 3467 | 0.08 | |||
28 | A | 3559 | 3426 | 1.60 | |||
29 | A | 3122 | 3006 | 0.57 | |||
30 | A | 3098 | 2983 | 17.57 | |||
31 | A | 3053 | 2939 | 46.04 | |||
32 | A | 3029 | 2916 | 48.61 | |||
33 | A | 1504 | 1448 | 1.22 | |||
34 | A | 1494 | 1438 | 0.07 | |||
35 | A | 1424 | 1370 | 2.70 | |||
36 | A | 1400 | 1348 | 15.79 | |||
37 | A | 1355 | 1305 | 0.09 | |||
38 | A | 1193 | 1148 | 0.36 | |||
39 | A | 1068 | 1028 | 1.37 | |||
40 | A | 1001 | 963 | 0.67 | |||
41 | A | 947 | 911 | 0.30 | |||
42 | A | 857 | 825 | 0.28 | |||
43 | A | 452 | 435 | 1.71 | |||
44 | A | 351 | 338 | 21.97 | |||
45 | A | 311 | 300 | 0.47 | |||
46 | A | 286 | 275 | 79.68 | |||
47 | A | 225 | 216 | 0.55 | |||
48 | A | 122 | 118 | 1.41 |
A | B | C |
---|---|---|
0.14759 | 0.08531 | 0.08464 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.436 | 0.000 |
H2 | 1.475 | -0.874 | 0.876 |
H3 | 1.475 | -0.874 | -0.876 |
N4 | 0.108 | -2.160 | 0.000 |
H5 | -0.485 | -2.250 | 0.817 |
H6 | -0.485 | -2.250 | -0.817 |
N7 | 0.904 | 1.595 | 0.000 |
H8 | 1.513 | 1.552 | -0.813 |
H9 | 1.513 | 1.552 | 0.813 |
C10 | 0.812 | -0.887 | 0.000 |
C11 | -0.869 | 0.535 | -1.252 |
C12 | -0.869 | 0.535 | 1.252 |
H13 | -0.259 | 0.472 | -2.161 |
H14 | -0.259 | 0.472 | 2.161 |
H15 | -1.612 | -0.267 | 1.293 |
H16 | -1.612 | -0.267 | -1.293 |
H17 | -1.398 | 1.490 | -1.270 |
H18 | -1.398 | 1.490 | 1.270 |
C1 | H2 | H3 | N4 | H5 | H6 | N7 | H8 | H9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1578 | 2.1578 | 2.5983 | 2.8484 | 2.8484 | 1.4701 | 2.0487 | 2.0487 | 1.5517 | 1.5272 | 1.5272 | 2.1769 | 2.1769 | 2.1825 | 2.1825 | 2.1633 | 2.1633 | H2 | 2.1578 | 1.7515 | 2.0712 | 2.3952 | 2.9323 | 2.6809 | 2.9562 | 2.4272 | 1.0983 | 3.4645 | 2.7598 | 3.7468 | 2.5433 | 3.1732 | 3.8208 | 4.2948 | 3.7411 | H3 | 2.1578 | 1.7515 | 2.0712 | 2.9323 | 2.3952 | 2.6809 | 2.4272 | 2.9562 | 1.0983 | 2.7598 | 3.4645 | 2.5433 | 3.7468 | 3.8208 | 3.1732 | 3.7411 | 4.2948 | N4 | 2.5983 | 2.0712 | 2.0712 | 1.0134 | 1.0134 | 3.8389 | 4.0521 | 4.0521 | 1.4552 | 3.1283 | 3.1283 | 3.4256 | 3.4256 | 2.8664 | 2.8664 | 4.1484 | 4.1484 | H5 | 2.8484 | 2.3952 | 2.9323 | 1.0134 | 1.6337 | 4.1687 | 4.5939 | 4.2951 | 2.0511 | 3.4902 | 2.8443 | 4.0406 | 3.0439 | 2.3300 | 3.1070 | 4.3791 | 3.8763 | H6 | 2.8484 | 2.9323 | 2.3952 | 1.0134 | 1.6337 | 4.1687 | 4.2951 | 4.5939 | 2.0511 | 2.8443 | 3.4902 | 3.0439 | 4.0406 | 3.1070 | 2.3300 | 3.8763 | 4.3791 | N7 | 1.4701 | 2.6809 | 2.6809 | 3.8389 | 4.1687 | 4.1687 | 1.0167 | 1.0167 | 2.4835 | 2.4154 | 2.4154 | 2.6989 | 2.6989 | 3.3863 | 3.3863 | 2.6312 | 2.6312 | H8 | 2.0487 | 2.9562 | 2.4272 | 4.0521 | 4.5939 | 4.2951 | 1.0167 | 1.6260 | 2.6649 | 2.6269 | 3.3125 | 2.4748 | 3.6266 | 4.1844 | 3.6475 | 2.9473 | 3.5802 | H9 | 2.0487 | 2.4272 | 2.9562 | 4.0521 | 4.2951 | 4.5939 | 1.0167 | 1.6260 | 2.6649 | 3.3125 | 2.6269 | 3.6266 | 2.4748 | 3.6475 | 4.1844 | 3.5802 | 2.9473 | C10 | 1.5517 | 1.0983 | 1.0983 | 1.4552 | 2.0511 | 2.0511 | 2.4835 | 2.6649 | 2.6649 | 2.5324 | 2.5324 | 2.7683 | 2.7683 | 2.8162 | 2.8162 | 3.4853 | 3.4853 | C11 | 1.5272 | 3.4645 | 2.7598 | 3.1283 | 3.4902 | 2.8443 | 2.4154 | 2.6269 | 3.3125 | 2.5324 | 2.5043 | 1.0963 | 3.4679 | 2.7699 | 1.0938 | 1.0924 | 2.7487 | C12 | 1.5272 | 2.7598 | 3.4645 | 3.1283 | 2.8443 | 3.4902 | 2.4154 | 3.3125 | 2.6269 | 2.5324 | 2.5043 | 3.4679 | 1.0963 | 1.0938 | 2.7699 | 2.7487 | 1.0924 | H13 | 2.1769 | 3.7468 | 2.5433 | 3.4256 | 4.0406 | 3.0439 | 2.6989 | 2.4748 | 3.6266 | 2.7683 | 1.0963 | 3.4679 | 4.3223 | 3.7824 | 1.7691 | 1.7686 | 3.7561 | H14 | 2.1769 | 2.5433 | 3.7468 | 3.4256 | 3.0439 | 4.0406 | 2.6989 | 3.6266 | 2.4748 | 2.7683 | 3.4679 | 1.0963 | 4.3223 | 1.7691 | 3.7824 | 3.7561 | 1.7686 | H15 | 2.1825 | 3.1732 | 3.8208 | 2.8664 | 2.3300 | 3.1070 | 3.3863 | 4.1844 | 3.6475 | 2.8162 | 2.7699 | 1.0938 | 3.7824 | 1.7691 | 2.5860 | 3.1149 | 1.7700 | H16 | 2.1825 | 3.8208 | 3.1732 | 2.8664 | 3.1070 | 2.3300 | 3.3863 | 3.6475 | 4.1844 | 2.8162 | 1.0938 | 2.7699 | 1.7691 | 3.7824 | 2.5860 | 1.7700 | 3.1149 | H17 | 2.1633 | 4.2948 | 3.7411 | 4.1484 | 4.3791 | 3.8763 | 2.6312 | 2.9473 | 3.5802 | 3.4853 | 1.0924 | 2.7487 | 1.7686 | 3.7561 | 3.1149 | 1.7700 | 2.5404 | H18 | 2.1633 | 3.7411 | 4.2948 | 4.1484 | 3.8763 | 4.3791 | 2.6312 | 3.5802 | 2.9473 | 3.4853 | 2.7487 | 1.0924 | 3.7561 | 1.7686 | 1.7700 | 3.1149 | 2.5404 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N7 | H8 | 109.588 | C1 | N7 | H9 | 109.588 | |
C1 | C10 | H2 | 107.795 | C1 | C10 | H3 | 107.795 | |
C1 | C10 | N4 | 119.526 | C1 | C11 | H13 | 111.082 | |
C1 | C11 | H16 | 111.685 | C1 | C11 | H17 | 110.240 | |
C1 | C12 | H14 | 111.082 | C1 | C12 | H15 | 111.685 | |
C1 | C12 | H18 | 110.240 | H2 | C10 | H3 | 105.757 | |
H2 | C10 | N4 | 107.590 | H3 | C10 | N4 | 107.590 | |
H5 | N4 | H6 | 107.423 | H5 | N4 | C10 | 111.108 | |
H6 | N4 | C10 | 111.108 | N7 | C1 | C10 | 110.508 | |
N7 | C1 | C11 | 107.370 | N7 | C1 | C12 | 107.370 | |
H8 | N7 | H9 | 106.190 | C10 | C1 | C11 | 110.667 | |
C10 | C1 | C12 | 110.667 | C11 | C1 | C12 | 110.151 | |
H13 | C11 | H16 | 107.756 | H13 | C11 | H17 | 107.811 | |
H14 | C12 | H15 | 107.756 | H14 | C12 | H18 | 107.811 | |
H15 | C12 | H18 | 108.121 | H16 | C11 | H17 | 108.121 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.023 | |||
2 | H | 0.209 | |||
3 | H | 0.209 | |||
4 | N | -0.740 | |||
5 | H | 0.320 | |||
6 | H | 0.320 | |||
7 | N | -0.723 | |||
8 | H | 0.317 | |||
9 | H | 0.317 | |||
10 | C | -0.270 | |||
11 | C | -0.625 | |||
12 | C | -0.625 | |||
13 | H | 0.210 | |||
14 | H | 0.210 | |||
15 | H | 0.207 | |||
16 | H | 0.207 | |||
17 | H | 0.239 | |||
18 | H | 0.239 |
x | y | z | Total | |
---|---|---|---|---|
-0.261 | -0.094 | 0.000 | 0.278 | |
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> | 183.312 |
---|---|
(<r2>)1/2 | 13.539 |