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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -320.302654 |
Energy at 298.15K | -320.312562 |
HF Energy | -320.302654 |
Nuclear repulsion energy | 249.748966 |
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 | 3396 | 3334 | 5.77 | |||
2 | A | 3086 | 3030 | 5.35 | |||
3 | A | 3065 | 3009 | 2.00 | |||
4 | A | 3042 | 2987 | 7.05 | |||
5 | A | 2998 | 2944 | 7.98 | |||
6 | A | 2960 | 2907 | 25.17 | |||
7 | A | 2310 | 2269 | 253.37 | |||
8 | A | 1797 | 1765 | 414.83 | |||
9 | A | 1535 | 1507 | 301.99 | |||
10 | A | 1502 | 1474 | 165.51 | |||
11 | A | 1496 | 1469 | 9.51 | |||
12 | A | 1437 | 1411 | 10.16 | |||
13 | A | 1417 | 1391 | 9.30 | |||
14 | A | 1400 | 1375 | 130.70 | |||
15 | A | 1279 | 1256 | 20.62 | |||
16 | A | 1271 | 1248 | 86.38 | |||
17 | A | 1233 | 1211 | 10.99 | |||
18 | A | 1152 | 1132 | 36.93 | |||
19 | A | 1136 | 1116 | 3.75 | |||
20 | A | 1110 | 1090 | 46.16 | |||
21 | A | 1101 | 1081 | 14.72 | |||
22 | A | 975 | 957 | 7.49 | |||
23 | A | 919 | 903 | 8.40 | |||
24 | A | 856 | 840 | 46.87 | |||
25 | A | 759 | 746 | 32.26 | |||
26 | A | 671 | 659 | 5.04 | |||
27 | A | 564 | 554 | 4.93 | |||
28 | A | 527 | 518 | 35.41 | |||
29 | A | 440 | 432 | 31.92 | |||
30 | A | 378 | 371 | 2.85 | |||
31 | A | 262 | 257 | 0.28 | |||
32 | A | 172 | 168 | 4.92 | |||
33 | A | 113 | 111 | 4.17 |
A | B | C |
---|---|---|
0.23469 | 0.08226 | 0.07376 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.127 | 0.229 | -0.303 |
C2 | 2.480 | -0.100 | 0.151 |
C3 | 0.119 | -0.771 | 0.029 |
C4 | -1.214 | -0.052 | 0.029 |
O5 | -0.974 | 1.268 | 0.122 |
O6 | -2.304 | -0.588 | -0.027 |
H7 | 1.115 | 0.431 | -1.315 |
H8 | 0.053 | -1.673 | -0.609 |
H9 | 2.868 | -1.061 | -0.247 |
H10 | 3.171 | 0.705 | -0.145 |
H11 | 0.306 | -1.111 | 1.066 |
H12 | 2.486 | -0.162 | 1.252 |
H13 | 0.032 | 1.368 | 0.099 |
N1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4643 | 1.4579 | 2.3808 | 2.3818 | 3.5380 | 1.0320 | 2.2058 | 2.1677 | 2.1051 | 2.0835 | 2.1015 | 1.6298 | C2 | 1.4643 | 2.4573 | 3.6958 | 3.7146 | 4.8123 | 2.0722 | 2.9907 | 1.1107 | 1.1017 | 2.5656 | 1.1027 | 2.8542 | C3 | 1.4579 | 2.4573 | 1.5140 | 2.3147 | 2.4309 | 2.0597 | 1.1076 | 2.7783 | 3.3950 | 1.1068 | 2.7326 | 2.1411 | C4 | 2.3808 | 3.6958 | 1.5140 | 1.3448 | 1.2163 | 2.7316 | 2.1539 | 4.2138 | 4.4535 | 2.1227 | 3.8978 | 1.8902 | O5 | 2.3818 | 3.7146 | 2.3147 | 1.3448 | 2.2881 | 2.6693 | 3.1996 | 4.5079 | 4.1919 | 2.8615 | 3.9103 | 1.0112 | O6 | 3.5380 | 4.8123 | 2.4309 | 1.2163 | 2.2881 | 3.7930 | 2.6596 | 5.1988 | 5.6276 | 2.8781 | 4.9761 | 3.0494 | H7 | 1.0320 | 2.0722 | 2.0597 | 2.7316 | 2.6693 | 3.7930 | 2.4604 | 2.5380 | 2.3819 | 2.9492 | 2.9698 | 2.0115 | H8 | 2.2058 | 2.9907 | 1.1076 | 2.1539 | 3.1996 | 2.6596 | 2.4604 | 2.9038 | 3.9493 | 1.7849 | 3.4157 | 3.1221 | H9 | 2.1677 | 1.1107 | 2.7783 | 4.2138 | 4.5079 | 5.1988 | 2.5380 | 2.9038 | 1.7948 | 2.8790 | 1.7895 | 3.7498 | H10 | 2.1051 | 1.1017 | 3.3950 | 4.4535 | 4.1919 | 5.6276 | 2.3819 | 3.9493 | 1.7948 | 3.6017 | 1.7816 | 3.2178 | H11 | 2.0835 | 2.5656 | 1.1068 | 2.1227 | 2.8615 | 2.8781 | 2.9492 | 1.7849 | 2.8790 | 3.6017 | 2.3842 | 2.6745 | H12 | 2.1015 | 1.1027 | 2.7326 | 3.8978 | 3.9103 | 4.9761 | 2.9698 | 3.4157 | 1.7895 | 1.7816 | 2.3842 | 3.1128 | H13 | 1.6298 | 2.8542 | 2.1411 | 1.8902 | 1.0112 | 3.0494 | 2.0115 | 3.1221 | 3.7498 | 3.2178 | 2.6745 | 3.1128 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H9 | 113.963 | N1 | C2 | H10 | 109.439 | |
N1 | C2 | H12 | 109.094 | N1 | C3 | C4 | 106.456 | |
N1 | C3 | H8 | 117.946 | N1 | C3 | H11 | 107.878 | |
C2 | N1 | C3 | 114.474 | C2 | N1 | H7 | 111.034 | |
C3 | N1 | H7 | 110.458 | C3 | C4 | O5 | 107.982 | |
C3 | C4 | O6 | 125.479 | C4 | C3 | H8 | 109.514 | |
C4 | C3 | H11 | 107.158 | C4 | O5 | H13 | 105.827 | |
O5 | C4 | O6 | 126.532 | H8 | C3 | H11 | 107.427 | |
H9 | C2 | H10 | 108.433 | H9 | C2 | H12 | 107.892 | |
H10 | C2 | H12 | 107.841 |