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 | -212.567228 |
Energy at 298.15K | -212.578299 |
Nuclear repulsion energy | 186.325932 |
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' | 3439 | 3336 | 3.43 | |||
2 | A' | 3125 | 3031 | 57.33 | |||
3 | A' | 3095 | 3002 | 21.40 | |||
4 | A' | 3064 | 2972 | 33.58 | |||
5 | A' | 3047 | 2956 | 20.62 | |||
6 | A' | 2947 | 2858 | 103.74 | |||
7 | A' | 1637 | 1588 | 14.89 | |||
8 | A' | 1474 | 1430 | 4.38 | |||
9 | A' | 1442 | 1399 | 1.58 | |||
10 | A' | 1370 | 1328 | 23.77 | |||
11 | A' | 1282 | 1244 | 1.98 | |||
12 | A' | 1228 | 1192 | 1.06 | |||
13 | A' | 1153 | 1118 | 8.99 | |||
14 | A' | 1084 | 1051 | 7.59 | |||
15 | A' | 969 | 940 | 10.15 | |||
16 | A' | 885 | 858 | 9.09 | |||
17 | A' | 872 | 846 | 91.07 | |||
18 | A' | 819 | 794 | 14.04 | |||
19 | A' | 669 | 649 | 0.58 | |||
20 | A' | 402 | 390 | 4.37 | |||
21 | A' | 134 | 130 | 1.16 | |||
22 | A" | 3512 | 3407 | 0.32 | |||
23 | A" | 3101 | 3008 | 7.08 | |||
24 | A" | 3043 | 2952 | 75.77 | |||
25 | A" | 1438 | 1394 | 1.98 | |||
26 | A" | 1340 | 1299 | 0.34 | |||
27 | A" | 1267 | 1229 | 0.03 | |||
28 | A" | 1253 | 1215 | 0.32 | |||
29 | A" | 1217 | 1181 | 0.09 | |||
30 | A" | 1158 | 1124 | 1.14 | |||
31 | A" | 1027 | 996 | 0.39 | |||
32 | A" | 945 | 917 | 0.34 | |||
33 | A" | 917 | 890 | 1.38 | |||
34 | A" | 762 | 739 | 0.53 | |||
35 | A" | 388 | 377 | 8.73 | |||
36 | A" | 282 | 273 | 29.18 |
A | B | C |
---|---|---|
0.27817 | 0.15651 | 0.12972 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.414 | 0.914 | 0.000 |
H2 | -1.703 | 1.465 | 0.813 |
H3 | -1.703 | 1.465 | -0.813 |
C4 | 0.495 | -0.241 | -1.084 |
H5 | -0.183 | -0.367 | -1.943 |
H6 | 1.508 | -0.020 | -1.456 |
C7 | 0.495 | -0.241 | 1.084 |
H8 | -0.183 | -0.367 | 1.943 |
H9 | 1.508 | -0.020 | 1.456 |
C10 | 0.044 | 0.780 | 0.000 |
H11 | 0.589 | 1.745 | 0.000 |
C12 | 0.495 | -1.353 | 0.000 |
H13 | 1.339 | -2.059 | 0.000 |
H14 | -0.447 | -1.919 | 0.000 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0237 | 1.0237 | 2.4810 | 2.6330 | 3.3959 | 2.4810 | 2.6330 | 3.3959 | 1.4643 | 2.1693 | 2.9641 | 4.0526 | 2.9938 | H2 | 1.0237 | 1.6267 | 3.3675 | 3.6417 | 4.2027 | 2.7951 | 2.6346 | 3.5953 | 2.0448 | 2.4484 | 3.6650 | 4.7259 | 3.6998 | H3 | 1.0237 | 1.6267 | 2.7951 | 2.6346 | 3.5953 | 3.3675 | 3.6417 | 4.2027 | 2.0448 | 2.4484 | 3.6650 | 4.7259 | 3.6998 | C4 | 2.4810 | 3.3675 | 2.7951 | 1.1012 | 1.1013 | 2.1683 | 3.1045 | 2.7433 | 1.5556 | 2.2645 | 1.5532 | 2.2794 | 2.2090 | H5 | 2.6330 | 3.6417 | 2.6346 | 1.1012 | 1.7934 | 3.1045 | 3.8857 | 3.8117 | 2.2671 | 2.9717 | 2.2818 | 2.9926 | 2.5008 | H6 | 3.3959 | 4.2027 | 3.5953 | 1.1013 | 1.7934 | 2.7433 | 3.8117 | 2.9113 | 2.2141 | 2.4655 | 2.2186 | 2.5115 | 3.0899 | C7 | 2.4810 | 2.7951 | 3.3675 | 2.1683 | 3.1045 | 2.7433 | 1.1012 | 1.1013 | 1.5556 | 2.2645 | 1.5532 | 2.2794 | 2.2090 | H8 | 2.6330 | 2.6346 | 3.6417 | 3.1045 | 3.8857 | 3.8117 | 1.1012 | 1.7934 | 2.2671 | 2.9717 | 2.2818 | 2.9926 | 2.5008 | H9 | 3.3959 | 3.5953 | 4.2027 | 2.7433 | 3.8117 | 2.9113 | 1.1013 | 1.7934 | 2.2141 | 2.4655 | 2.2186 | 2.5115 | 3.0899 | C10 | 1.4643 | 2.0448 | 2.0448 | 1.5556 | 2.2671 | 2.2141 | 1.5556 | 2.2671 | 2.2141 | 1.1093 | 2.1797 | 3.1205 | 2.7426 | H11 | 2.1693 | 2.4484 | 2.4484 | 2.2645 | 2.9717 | 2.4655 | 2.2645 | 2.9717 | 2.4655 | 1.1093 | 3.0996 | 3.8779 | 3.8080 | C12 | 2.9641 | 3.6650 | 3.6650 | 1.5532 | 2.2818 | 2.2186 | 1.5532 | 2.2818 | 2.2186 | 2.1797 | 3.0996 | 1.1005 | 1.0990 | H13 | 4.0526 | 4.7259 | 4.7259 | 2.2794 | 2.9926 | 2.5115 | 2.2794 | 2.9926 | 2.5115 | 3.1205 | 3.8779 | 1.1005 | 1.7913 | H14 | 2.9938 | 3.6998 | 3.6998 | 2.2090 | 2.5008 | 3.0899 | 2.2090 | 2.5008 | 3.0899 | 2.7426 | 3.8080 | 1.0990 | 1.7913 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C10 | C4 | 110.445 | N1 | C10 | C7 | 110.445 | |
N1 | C10 | H11 | 114.191 | H2 | N1 | H3 | 105.227 | |
H2 | N1 | C10 | 109.269 | H3 | N1 | C10 | 109.269 | |
C4 | C10 | C7 | 88.365 | C4 | C10 | H11 | 115.351 | |
C4 | C12 | C7 | 88.532 | C4 | C12 | H13 | 117.373 | |
C4 | C12 | H14 | 111.642 | H5 | C4 | H6 | 109.026 | |
H5 | C4 | C10 | 116.100 | H5 | C4 | C12 | 117.539 | |
H6 | C4 | C10 | 111.750 | H6 | C4 | C12 | 112.271 | |
C7 | C10 | H11 | 115.351 | C7 | C12 | H13 | 117.373 | |
C7 | C12 | H14 | 111.642 | H8 | C7 | H9 | 109.026 | |
H8 | C7 | C10 | 116.100 | H8 | C7 | C12 | 117.539 | |
H9 | C7 | C10 | 111.750 | H9 | C7 | C12 | 112.271 | |
C10 | C4 | C12 | 89.035 | C10 | C7 | C12 | 89.035 | |
H13 | C12 | H14 | 109.057 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.148 | |||
2 | H | 0.070 | |||
3 | H | 0.070 | |||
4 | C | 0.059 | |||
5 | H | -0.005 | |||
6 | H | -0.001 | |||
7 | C | 0.059 | |||
8 | H | -0.005 | |||
9 | H | -0.001 | |||
10 | C | -0.075 | |||
11 | H | -0.038 | |||
12 | C | -0.002 | |||
13 | H | -0.000 | |||
14 | H | 0.016 |
x | y | z | Total | |
---|---|---|---|---|
0.174 | 1.177 | 0.000 | 1.190 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.505 | -0.594 | 0.000 |
y | -0.594 | 7.429 | 0.000 |
z | 0.000 | 0.000 | 7.544 |
<r2> | 114.937 |
---|---|
(<r2>)1/2 | 10.721 |