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 | -212.121015 |
Energy at 298.15K | -212.132576 |
HF Energy | -211.220559 |
Nuclear repulsion energy | 191.096445 |
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' | 3551 | 3372 | 0.70 | |||
2 | A' | 3178 | 3017 | 41.83 | |||
3 | A' | 3137 | 2979 | 6.40 | |||
4 | A' | 3116 | 2959 | 35.74 | |||
5 | A' | 2992 | 2841 | 117.80 | |||
6 | A' | 1538 | 1460 | 0.86 | |||
7 | A' | 1514 | 1437 | 5.55 | |||
8 | A' | 1398 | 1327 | 1.25 | |||
9 | A' | 1326 | 1259 | 1.41 | |||
10 | A' | 1254 | 1191 | 2.12 | |||
11 | A' | 1234 | 1172 | 6.55 | |||
12 | A' | 1084 | 1030 | 0.34 | |||
13 | A' | 1016 | 965 | 2.62 | |||
14 | A' | 960 | 912 | 3.47 | |||
15 | A' | 924 | 877 | 3.50 | |||
16 | A' | 898 | 853 | 61.99 | |||
17 | A' | 777 | 738 | 24.38 | |||
18 | A' | 581 | 552 | 37.62 | |||
19 | A' | 314 | 298 | 3.76 | |||
20 | A" | 3159 | 2999 | 0.78 | |||
21 | A" | 3133 | 2975 | 53.08 | |||
22 | A" | 3107 | 2950 | 16.66 | |||
23 | A" | 2992 | 2841 | 36.59 | |||
24 | A" | 1520 | 1443 | 0.15 | |||
25 | A" | 1493 | 1417 | 0.82 | |||
26 | A" | 1432 | 1360 | 5.92 | |||
27 | A" | 1330 | 1263 | 6.80 | |||
28 | A" | 1310 | 1244 | 11.63 | |||
29 | A" | 1252 | 1189 | 6.45 | |||
30 | A" | 1208 | 1147 | 1.22 | |||
31 | A" | 1144 | 1086 | 12.26 | |||
32 | A" | 1113 | 1057 | 0.39 | |||
33 | A" | 952 | 904 | 0.28 | |||
34 | A" | 878 | 834 | 2.41 | |||
35 | A" | 624 | 593 | 0.61 | |||
36 | A" | 71 | 67 | 0.10 |
A | B | C |
---|---|---|
0.23176 | 0.22887 | 0.13208 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.562 | -1.078 | 0.000 |
H2 | 0.456 | -2.086 | 0.000 |
C3 | -0.109 | -0.470 | 1.147 |
C4 | -0.109 | -0.470 | -1.147 |
C5 | -0.109 | 1.017 | 0.774 |
C6 | -0.109 | 1.017 | -0.774 |
H7 | -1.144 | -0.822 | 1.260 |
H8 | -1.144 | -0.822 | -1.260 |
H9 | 0.427 | -0.678 | 2.071 |
H10 | 0.427 | -0.678 | -2.071 |
H11 | 0.790 | 1.497 | 1.154 |
H12 | 0.790 | 1.497 | -1.154 |
H13 | -0.968 | 1.536 | 1.192 |
H14 | -0.968 | 1.536 | -1.192 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0134 | 1.4618 | 1.4618 | 2.3323 | 2.3323 | 2.1367 | 2.1367 | 2.1137 | 2.1137 | 2.8310 | 2.8310 | 3.2558 | 3.2558 | H2 | 1.0134 | 2.0610 | 2.0610 | 3.2475 | 3.2475 | 2.3969 | 2.3969 | 2.5046 | 2.5046 | 3.7790 | 3.7790 | 4.0706 | 4.0706 | C3 | 1.4618 | 2.0610 | 2.2942 | 1.5324 | 2.4290 | 1.0993 | 2.6441 | 1.0883 | 3.2691 | 2.1620 | 3.1572 | 2.1826 | 3.1991 | C4 | 1.4618 | 2.0610 | 2.2942 | 2.4290 | 1.5324 | 2.6441 | 1.0993 | 3.2691 | 1.0883 | 3.1572 | 2.1620 | 3.1991 | 2.1826 | C5 | 2.3323 | 3.2475 | 1.5324 | 2.4290 | 1.5481 | 2.1652 | 2.9309 | 2.2004 | 3.3547 | 1.0873 | 2.1805 | 1.0877 | 2.2079 | C6 | 2.3323 | 3.2475 | 2.4290 | 1.5324 | 1.5481 | 2.9309 | 2.1652 | 3.3547 | 2.2004 | 2.1805 | 1.0873 | 2.2079 | 1.0877 | H7 | 2.1367 | 2.3969 | 1.0993 | 2.6441 | 2.1652 | 2.9309 | 2.5206 | 1.7740 | 3.6861 | 3.0210 | 3.8656 | 2.3655 | 3.4068 | H8 | 2.1367 | 2.3969 | 2.6441 | 1.0993 | 2.9309 | 2.1652 | 2.5206 | 3.6861 | 1.7740 | 3.8656 | 3.0210 | 3.4068 | 2.3655 | H9 | 2.1137 | 2.5046 | 1.0883 | 3.2691 | 2.2004 | 3.3547 | 1.7740 | 3.6861 | 4.1421 | 2.3880 | 3.9064 | 2.7607 | 4.1832 | H10 | 2.1137 | 2.5046 | 3.2691 | 1.0883 | 3.3547 | 2.2004 | 3.6861 | 1.7740 | 4.1421 | 3.9064 | 2.3880 | 4.1832 | 2.7607 | H11 | 2.8310 | 3.7790 | 2.1620 | 3.1572 | 1.0873 | 2.1805 | 3.0210 | 3.8656 | 2.3880 | 3.9064 | 2.3075 | 1.7588 | 2.9319 | H12 | 2.8310 | 3.7790 | 3.1572 | 2.1620 | 2.1805 | 1.0873 | 3.8656 | 3.0210 | 3.9064 | 2.3880 | 2.3075 | 2.9319 | 1.7588 | H13 | 3.2558 | 4.0706 | 2.1826 | 3.1991 | 1.0877 | 2.2079 | 2.3655 | 3.4068 | 2.7607 | 4.1832 | 1.7588 | 2.9319 | 2.3847 | H14 | 3.2558 | 4.0706 | 3.1991 | 2.1826 | 2.2079 | 1.0877 | 3.4068 | 2.3655 | 4.1832 | 2.7607 | 2.9319 | 1.7588 | 2.3847 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 102.298 | N1 | C3 | H7 | 112.312 | |
N1 | C3 | H9 | 111.119 | N1 | C4 | C6 | 102.298 | |
N1 | C4 | H8 | 112.312 | N1 | C4 | H10 | 111.119 | |
H2 | N1 | C3 | 111.456 | H2 | N1 | C4 | 111.456 | |
C3 | N1 | C4 | 103.388 | C3 | C5 | C6 | 104.089 | |
C3 | C5 | H11 | 110.069 | C3 | C5 | H13 | 111.693 | |
C4 | C6 | C5 | 104.089 | C4 | C6 | H12 | 110.069 | |
C4 | C6 | H14 | 111.693 | C5 | C3 | H7 | 109.617 | |
C5 | C3 | H9 | 113.106 | C5 | C6 | H12 | 110.439 | |
C5 | C6 | H14 | 112.617 | C6 | C4 | H8 | 109.617 | |
C6 | C4 | H10 | 113.106 | C6 | C5 | H11 | 110.439 | |
C6 | C5 | H13 | 112.617 | H7 | C3 | H9 | 108.365 | |
H8 | C4 | H10 | 108.365 | H11 | C5 | H13 | 107.926 | |
H12 | C6 | H14 | 107.926 |