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 | -173.541906 |
Energy at 298.15K | -173.552247 |
HF Energy | -173.541906 |
Nuclear repulsion energy | 129.750894 |
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' | 3360 | 3255 | 4.68 | |||
2 | A' | 3106 | 3009 | 38.26 | |||
3 | A' | 3042 | 2947 | 63.33 | |||
4 | A' | 3036 | 2941 | 14.83 | |||
5 | A' | 3025 | 2931 | 15.64 | |||
6 | A' | 1722 | 1668 | 15.92 | |||
7 | A' | 1571 | 1522 | 5.45 | |||
8 | A' | 1551 | 1503 | 1.42 | |||
9 | A' | 1538 | 1490 | 0.67 | |||
10 | A' | 1456 | 1410 | 5.52 | |||
11 | A' | 1394 | 1351 | 1.18 | |||
12 | A' | 1346 | 1304 | 2.61 | |||
13 | A' | 1139 | 1104 | 1.20 | |||
14 | A' | 1061 | 1028 | 2.76 | |||
15 | A' | 1001 | 969 | 2.14 | |||
16 | A' | 885 | 857 | 45.65 | |||
17 | A' | 729 | 706 | 229.38 | |||
18 | A' | 432 | 418 | 2.93 | |||
19 | A' | 250 | 242 | 4.92 | |||
20 | A" | 3457 | 3349 | 3.37 | |||
21 | A" | 3106 | 3009 | 84.90 | |||
22 | A" | 3086 | 2990 | 9.82 | |||
23 | A" | 3054 | 2958 | 1.49 | |||
24 | A" | 1570 | 1521 | 8.74 | |||
25 | A" | 1405 | 1362 | 1.02 | |||
26 | A" | 1355 | 1313 | 0.58 | |||
27 | A" | 1270 | 1230 | 0.16 | |||
28 | A" | 1052 | 1019 | 0.03 | |||
29 | A" | 870 | 843 | 2.19 | |||
30 | A" | 748 | 725 | 4.09 | |||
31 | A" | 308 | 299 | 57.65 | |||
32 | A" | 224 | 217 | 5.87 | |||
33 | A" | 131 | 126 | 0.12 |
A | B | C |
---|---|---|
0.80811 | 0.12051 | 0.11358 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.456 | 1.286 | 0.000 |
C2 | 0.000 | 0.768 | 0.000 |
C3 | -0.052 | -0.782 | 0.000 |
N4 | -1.416 | -1.381 | 0.000 |
H5 | 1.490 | 2.383 | 0.000 |
H6 | 1.991 | 0.926 | 0.889 |
H7 | 1.991 | 0.926 | -0.889 |
H8 | -0.531 | 1.143 | 0.888 |
H9 | -0.531 | 1.143 | -0.888 |
H10 | 0.477 | -1.160 | -0.885 |
H11 | 0.477 | -1.160 | 0.885 |
H12 | -1.940 | -1.084 | -0.835 |
H13 | -1.940 | -1.084 | 0.835 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5459 | 2.5598 | 3.9194 | 1.0969 | 1.0981 | 1.0981 | 2.1812 | 2.1812 | 2.7797 | 2.7797 | 4.2254 | 4.2254 | C2 | 1.5459 | 1.5509 | 2.5732 | 2.1970 | 2.1859 | 2.1859 | 1.1000 | 1.1000 | 2.1744 | 2.1744 | 2.8093 | 2.8093 | C3 | 2.5598 | 1.5509 | 1.4896 | 3.5202 | 2.8068 | 2.8068 | 2.1732 | 2.1732 | 1.0978 | 1.0978 | 2.0867 | 2.0867 | N4 | 3.9194 | 2.5732 | 1.4896 | 4.7545 | 4.2087 | 4.2087 | 2.8177 | 2.8177 | 2.1010 | 2.1010 | 1.0292 | 1.0292 | H5 | 1.0969 | 2.1970 | 3.5202 | 4.7545 | 1.7787 | 1.7787 | 2.5314 | 2.5314 | 3.7894 | 3.7894 | 4.9480 | 4.9480 | H6 | 1.0981 | 2.1859 | 2.8068 | 4.2087 | 1.7787 | 1.7782 | 2.5308 | 3.0921 | 3.1286 | 2.5772 | 4.7395 | 4.4153 | H7 | 1.0981 | 2.1859 | 2.8068 | 4.2087 | 1.7787 | 1.7782 | 3.0921 | 2.5308 | 2.5772 | 3.1286 | 4.4153 | 4.7395 | H8 | 2.1812 | 1.1000 | 2.1732 | 2.8177 | 2.5314 | 2.5308 | 3.0921 | 1.7751 | 3.0758 | 2.5140 | 3.1485 | 2.6363 | H9 | 2.1812 | 1.1000 | 2.1732 | 2.8177 | 2.5314 | 3.0921 | 2.5308 | 1.7751 | 2.5140 | 3.0758 | 2.6363 | 3.1485 | H10 | 2.7797 | 2.1744 | 1.0978 | 2.1010 | 3.7894 | 3.1286 | 2.5772 | 3.0758 | 2.5140 | 1.7692 | 2.4190 | 2.9673 | H11 | 2.7797 | 2.1744 | 1.0978 | 2.1010 | 3.7894 | 2.5772 | 3.1286 | 2.5140 | 3.0758 | 1.7692 | 2.9673 | 2.4190 | H12 | 4.2254 | 2.8093 | 2.0867 | 1.0292 | 4.9480 | 4.7395 | 4.4153 | 3.1485 | 2.6363 | 2.4190 | 2.9673 | 1.6691 | H13 | 4.2254 | 2.8093 | 2.0867 | 1.0292 | 4.9480 | 4.4153 | 4.7395 | 2.6363 | 3.1485 | 2.9673 | 2.4190 | 1.6691 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.497 | C1 | C2 | H8 | 109.899 | |
C1 | C2 | H9 | 109.899 | C2 | C1 | H5 | 111.338 | |
C2 | C1 | H6 | 110.381 | C2 | C1 | H7 | 110.381 | |
C2 | C3 | N4 | 115.604 | C2 | C3 | H10 | 109.157 | |
C2 | C3 | H11 | 109.157 | C3 | C2 | H8 | 108.939 | |
C3 | C2 | H9 | 108.939 | C3 | N4 | H12 | 110.545 | |
C3 | N4 | H13 | 110.545 | N4 | C3 | H10 | 107.620 | |
N4 | C3 | H11 | 107.620 | H5 | C1 | H6 | 108.256 | |
H5 | C1 | H7 | 108.256 | H6 | C1 | H7 | 108.130 | |
H8 | C2 | H9 | 107.576 | H10 | C3 | H11 | 107.378 | |
H12 | N4 | H13 | 108.355 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.591 | |||
2 | C | -0.439 | |||
3 | C | -0.251 | |||
4 | N | -0.662 | |||
5 | H | 0.202 | |||
6 | H | 0.199 | |||
7 | H | 0.199 | |||
8 | H | 0.195 | |||
9 | H | 0.195 | |||
10 | H | 0.212 | |||
11 | H | 0.212 | |||
12 | H | 0.265 | |||
13 | H | 0.265 |
x | y | z | Total | |
---|---|---|---|---|
-0.238 | 1.478 | 0.000 | 1.497 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 6.155 | 0.615 | 0.000 |
y | 0.615 | 5.420 | 0.000 |
z | 0.000 | 0.000 | 5.417 |
<r2> | 114.492 |
---|---|
(<r2>)1/2 | 10.700 |