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 | -361.678755 |
Energy at 298.15K | |
HF Energy | -361.678755 |
Nuclear repulsion energy | 324.735557 |
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' | 3192 | 3192 | 9.93 | |||
2 | A' | 3189 | 3189 | 10.08 | |||
3 | A' | 3178 | 3178 | 7.93 | |||
4 | A' | 3171 | 3171 | 6.19 | |||
5 | A' | 3159 | 3159 | 0.62 | |||
6 | A' | 1635 | 1635 | 4.63 | |||
7 | A' | 1627 | 1627 | 1.84 | |||
8 | A' | 1563 | 1563 | 175.21 | |||
9 | A' | 1495 | 1495 | 10.44 | |||
10 | A' | 1478 | 1478 | 53.73 | |||
11 | A' | 1366 | 1366 | 14.26 | |||
12 | A' | 1334 | 1334 | 8.42 | |||
13 | A' | 1193 | 1193 | 8.80 | |||
14 | A' | 1181 | 1181 | 1.22 | |||
15 | A' | 1111 | 1111 | 159.77 | |||
16 | A' | 1090 | 1090 | 12.27 | |||
17 | A' | 1030 | 1030 | 2.53 | |||
18 | A' | 986 | 986 | 0.05 | |||
19 | A' | 820 | 820 | 37.77 | |||
20 | A' | 671 | 671 | 8.38 | |||
21 | A' | 610 | 610 | 0.10 | |||
22 | A' | 439 | 439 | 1.20 | |||
23 | A' | 247 | 247 | 1.94 | |||
24 | A" | 1019 | 1019 | 0.00 | |||
25 | A" | 1007 | 1007 | 0.02 | |||
26 | A" | 963 | 963 | 3.62 | |||
27 | A" | 866 | 866 | 0.01 | |||
28 | A" | 772 | 772 | 66.95 | |||
29 | A" | 669 | 669 | 14.10 | |||
30 | A" | 462 | 462 | 2.07 | |||
31 | A" | 412 | 412 | 0.00 | |||
32 | A" | 242 | 242 | 0.34 | |||
33 | A" | 112 | 112 | 0.10 |
A | B | C |
---|---|---|
0.17596 | 0.05499 | 0.04190 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.594 | 0.000 |
C2 | -1.054 | -0.323 | 0.000 |
C3 | -0.762 | -1.677 | 0.000 |
C4 | 0.568 | -2.108 | 0.000 |
C5 | 1.613 | -1.187 | 0.000 |
C6 | 1.329 | 0.174 | 0.000 |
N7 | -0.187 | 2.022 | 0.000 |
O8 | -1.345 | 2.393 | 0.000 |
H9 | -2.072 | 0.047 | 0.000 |
H10 | -1.564 | -2.406 | 0.000 |
H11 | 0.787 | -3.169 | 0.000 |
H12 | 2.640 | -1.531 | 0.000 |
H13 | 2.111 | 0.923 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | O8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3978 | 2.3956 | 2.7610 | 2.4032 | 1.3939 | 1.4399 | 2.2455 | 2.1427 | 3.3833 | 3.8446 | 3.3891 | 2.1365 | C2 | 1.3978 | 1.3844 | 2.4118 | 2.8038 | 2.4344 | 2.5008 | 2.7315 | 1.0827 | 2.1439 | 3.3893 | 3.8868 | 3.4020 | C3 | 2.3956 | 1.3844 | 1.3989 | 2.4256 | 2.7923 | 3.7433 | 4.1108 | 2.1647 | 1.0835 | 2.1511 | 3.4058 | 3.8751 | C4 | 2.7610 | 2.4118 | 1.3989 | 1.3925 | 2.4045 | 4.1981 | 4.8900 | 3.4079 | 2.1531 | 1.0836 | 2.1505 | 3.4008 | C5 | 2.4032 | 2.8038 | 2.4256 | 1.3925 | 1.3899 | 3.6794 | 4.6436 | 3.8861 | 3.4028 | 2.1473 | 1.0830 | 2.1681 | C6 | 1.3939 | 2.4344 | 2.7923 | 2.4045 | 1.3899 | 2.3904 | 3.4746 | 3.4029 | 3.8757 | 3.3861 | 2.1503 | 1.0835 | N7 | 1.4399 | 2.5008 | 3.7433 | 4.1981 | 3.6794 | 2.3904 | 1.2158 | 2.7301 | 4.6372 | 5.2815 | 4.5402 | 2.5470 | O8 | 2.2455 | 2.7315 | 4.1108 | 4.8900 | 4.6436 | 3.4746 | 1.2158 | 2.4556 | 4.8036 | 5.9561 | 5.5921 | 3.7552 | H9 | 2.1427 | 1.0827 | 2.1647 | 3.4079 | 3.8861 | 3.4029 | 2.7301 | 2.4556 | 2.5051 | 4.3029 | 4.9690 | 4.2735 | H10 | 3.3833 | 2.1439 | 1.0835 | 2.1531 | 3.4028 | 3.8757 | 4.6372 | 4.8036 | 2.5051 | 2.4714 | 4.2941 | 4.9586 | H11 | 3.8446 | 3.3893 | 2.1511 | 1.0836 | 2.1473 | 3.3861 | 5.2815 | 5.9561 | 4.3029 | 2.4714 | 2.4736 | 4.3011 | H12 | 3.3891 | 3.8868 | 3.4058 | 2.1505 | 1.0830 | 2.1503 | 4.5402 | 5.5921 | 4.9690 | 4.2941 | 2.4736 | 2.5103 | H13 | 2.1365 | 3.4020 | 3.8751 | 3.4008 | 2.1681 | 1.0835 | 2.5470 | 3.7552 | 4.2735 | 4.9586 | 4.3011 | 2.5103 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 118.864 | C1 | C2 | H9 | 118.949 | |
C1 | C6 | C5 | 119.376 | C1 | C6 | H13 | 118.643 | |
C1 | N7 | O8 | 115.198 | C2 | C1 | C6 | 121.394 | |
C2 | C1 | N7 | 123.584 | C2 | C3 | C4 | 120.110 | |
C2 | C3 | H10 | 120.129 | C3 | C2 | H9 | 122.187 | |
C3 | C4 | C5 | 120.676 | C3 | C4 | H11 | 119.566 | |
C4 | C3 | H10 | 119.761 | C4 | C5 | C6 | 119.581 | |
C4 | C5 | H12 | 120.112 | C5 | C4 | H11 | 119.758 | |
C5 | C6 | H13 | 121.981 | C6 | C1 | N7 | 115.022 | |
C6 | C5 | H12 | 120.307 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.643 | |||
2 | C | -0.053 | |||
3 | C | 0.155 | |||
4 | C | -0.149 | |||
5 | C | 0.099 | |||
6 | C | -0.317 | |||
7 | N | -0.511 | |||
8 | O | -0.260 | |||
9 | H | 0.099 | |||
10 | H | 0.069 | |||
11 | H | 0.067 | |||
12 | H | 0.070 | |||
13 | H | 0.088 |
x | y | z | Total | |
---|---|---|---|---|
1.161 | -3.710 | 0.000 | 3.888 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 13.781 | -1.775 | 0.000 |
y | -1.775 | 16.963 | 0.000 |
z | 0.000 | 0.000 | 7.021 |
<r2> | 248.997 |
---|---|
(<r2>)1/2 | 15.780 |