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 | -212.417555 |
Energy at 298.15K | -212.428593 |
HF Energy | -212.417555 |
Nuclear repulsion energy |
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' | 3370 | 3304 | 8.36 | |||
2 | A' | 3091 | 3030 | 66.48 | |||
3 | A' | 3058 | 2998 | 27.32 | |||
4 | A' | 3027 | 2967 | 45.83 | |||
5 | A' | 3011 | 2952 | 22.48 | |||
6 | A' | 2899 | 2842 | 122.55 | |||
7 | A' | 1665 | 1632 | 17.11 | |||
8 | A' | 1500 | 1470 | 2.90 | |||
9 | A' | 1476 | 1447 | 1.72 | |||
10 | A' | 1369 | 1342 | 26.71 | |||
11 | A' | 1275 | 1250 | 3.04 | |||
12 | A' | 1229 | 1205 | 0.66 | |||
13 | A' | 1142 | 1120 | 7.41 | |||
14 | A' | 1074 | 1053 | 9.90 | |||
15 | A' | 956 | 937 | 13.66 | |||
16 | A' | 879 | 862 | 11.83 | |||
17 | A' | 856 | 840 | 96.24 | |||
18 | A' | 815 | 799 | 18.36 | |||
19 | A' | 662 | 649 | 0.88 | |||
20 | A' | 400 | 393 | 5.26 | |||
21 | A' | 159 | 156 | 1.54 | |||
22 | A" | 3463 | 3395 | 2.06 | |||
23 | A" | 3064 | 3004 | 11.55 | |||
24 | A" | 3006 | 2947 | 89.64 | |||
25 | A" | 1466 | 1438 | 0.54 | |||
26 | A" | 1335 | 1309 | 0.39 | |||
27 | A" | 1261 | 1237 | 0.26 | |||
28 | A" | 1244 | 1220 | 0.12 | |||
29 | A" | 1214 | 1190 | 0.22 | |||
30 | A" | 1154 | 1132 | 1.07 | |||
31 | A" | 1025 | 1005 | 0.39 | |||
32 | A" | 931 | 913 | 0.44 | |||
33 | A" | 908 | 890 | 1.80 | |||
34 | A" | 760 | 745 | 0.90 | |||
35 | A" | 387 | 379 | 10.88 | |||
36 | A" | 282 | 277 | 33.97 |
A | B | C |
---|---|---|
0.27646 | 0.15680 | 0.13041 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.436 | 0.875 | 0.000 |
H2 | -1.734 | 1.417 | 0.816 |
H3 | -1.734 | 1.417 | -0.816 |
C4 | 0.508 | -0.227 | -1.084 |
H5 | -0.152 | -0.359 | -1.953 |
H6 | 1.523 | 0.010 | -1.433 |
C7 | 0.508 | -0.227 | 1.084 |
H8 | -0.152 | -0.359 | 1.953 |
H9 | 1.523 | 0.010 | 1.433 |
C10 | 0.030 | 0.783 | 0.000 |
H11 | 0.546 | 1.764 | 0.000 |
C12 | 0.508 | -1.342 | 0.000 |
H13 | 1.348 | -2.049 | 0.000 |
H14 | -0.436 | -1.900 | 0.000 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0240 | 1.0240 | 2.4837 | 2.6435 | 3.3996 | 2.4837 | 2.6435 | 3.3996 | 1.4690 | 2.1724 | 2.9485 | 4.0381 | 2.9498 | H2 | 1.0240 | 1.6326 | 3.3673 | 3.6507 | 4.2004 | 2.7928 | 2.6361 | 3.6006 | 2.0443 | 2.4463 | 3.6472 | 4.7097 | 3.6542 | H3 | 1.0240 | 1.6326 | 2.7928 | 2.6361 | 3.6006 | 3.3673 | 3.6507 | 4.2004 | 2.0443 | 2.4463 | 3.6472 | 4.7097 | 3.6542 | C4 | 2.4837 | 3.3673 | 2.7928 | 1.0993 | 1.0995 | 2.1676 | 3.1107 | 2.7243 | 1.5567 | 2.2674 | 1.5546 | 2.2806 | 2.2052 | H5 | 2.6435 | 3.6507 | 2.6361 | 1.0993 | 1.7920 | 3.1107 | 3.9067 | 3.7959 | 2.2698 | 2.9679 | 2.2840 | 2.9873 | 2.5043 | H6 | 3.3996 | 4.2004 | 3.6006 | 1.0995 | 1.7920 | 2.7243 | 3.7959 | 2.8662 | 2.2089 | 2.4663 | 2.2164 | 2.5154 | 3.0887 | C7 | 2.4837 | 2.7928 | 3.3673 | 2.1676 | 3.1107 | 2.7243 | 1.0993 | 1.0995 | 1.5567 | 2.2674 | 1.5546 | 2.2806 | 2.2052 | H8 | 2.6435 | 2.6361 | 3.6507 | 3.1107 | 3.9067 | 3.7959 | 1.0993 | 1.7920 | 2.2698 | 2.9679 | 2.2840 | 2.9873 | 2.5043 | H9 | 3.3996 | 3.6006 | 4.2004 | 2.7243 | 3.7959 | 2.8662 | 1.0995 | 1.7920 | 2.2089 | 2.4663 | 2.2164 | 2.5154 | 3.0887 | C10 | 1.4690 | 2.0443 | 2.0443 | 1.5567 | 2.2698 | 2.2089 | 1.5567 | 2.2698 | 2.2089 | 1.1085 | 2.1777 | 3.1241 | 2.7230 | H11 | 2.1724 | 2.4463 | 2.4463 | 2.2674 | 2.9679 | 2.4663 | 2.2674 | 2.9679 | 2.4663 | 1.1085 | 3.1059 | 3.8968 | 3.7932 | C12 | 2.9485 | 3.6472 | 3.6472 | 1.5546 | 2.2840 | 2.2164 | 1.5546 | 2.2840 | 2.2164 | 2.1777 | 3.1059 | 1.0987 | 1.0965 | H13 | 4.0381 | 4.7097 | 4.7097 | 2.2806 | 2.9873 | 2.5154 | 2.2806 | 2.9873 | 2.5154 | 3.1241 | 3.8968 | 1.0987 | 1.7905 | H14 | 2.9498 | 3.6542 | 3.6542 | 2.2052 | 2.5043 | 3.0887 | 2.2052 | 2.5043 | 3.0887 | 2.7230 | 3.7932 | 1.0965 | 1.7905 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C10 | C4 | 110.104 | N1 | C10 | C7 | 110.104 | |
N1 | C10 | H11 | 113.828 | H2 | N1 | H3 | 105.984 | |
H2 | N1 | C10 | 109.218 | H3 | N1 | C10 | 109.218 | |
C4 | C10 | C7 | 88.313 | C4 | C10 | H11 | 115.926 | |
C4 | C12 | C7 | 88.445 | C4 | C12 | H13 | 117.799 | |
C4 | C12 | H14 | 111.117 | H5 | C4 | H6 | 109.003 | |
H5 | C4 | C10 | 116.722 | H5 | C4 | C12 | 118.162 | |
H6 | C4 | C10 | 111.072 | H6 | C4 | C12 | 111.630 | |
C7 | C10 | H11 | 115.926 | C7 | C12 | H13 | 117.799 | |
C7 | C12 | H14 | 111.117 | H8 | C7 | H9 | 109.003 | |
H8 | C7 | C10 | 116.722 | H8 | C7 | C12 | 118.162 | |
H9 | C7 | C10 | 111.072 | H9 | C7 | C12 | 111.630 | |
C10 | C4 | C12 | 89.057 | C10 | C7 | C12 | 89.057 | |
H13 | C12 | H14 | 109.220 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.708 | |||
2 | H | 0.292 | |||
3 | H | 0.292 | |||
4 | C | -0.271 | |||
5 | H | 0.139 | |||
6 | H | 0.134 | |||
7 | C | -0.271 | |||
8 | H | 0.139 | |||
9 | H | 0.134 | |||
10 | C | -0.012 | |||
11 | H | 0.109 | |||
12 | C | -0.274 | |||
13 | H | 0.135 | |||
14 | H | 0.159 |
x | y | z | Total | |
---|---|---|---|---|
0.255 | 1.283 | 0.000 | 1.308 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.326 | -0.570 | 0.000 |
y | -0.570 | 7.021 | 0.000 |
z | 0.000 | 0.000 | 7.212 |
<r2> | 114.413 |
---|---|
(<r2>)1/2 | 10.696 |