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 | -173.966852 |
Energy at 298.15K | -173.977484 |
HF Energy | -173.303392 |
Nuclear repulsion energy | 135.874475 |
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' | 3588 | 3338 | 1.40 | |||
2 | A' | 3230 | 3005 | 53.32 | |||
3 | A' | 3212 | 2989 | 46.43 | |||
4 | A' | 3132 | 2915 | 4.69 | |||
5 | A' | 3046 | 2834 | 73.01 | |||
6 | A' | 1715 | 1596 | 33.32 | |||
7 | A' | 1575 | 1466 | 4.08 | |||
8 | A' | 1562 | 1454 | 2.58 | |||
9 | A' | 1482 | 1379 | 13.39 | |||
10 | A' | 1440 | 1340 | 18.02 | |||
11 | A' | 1257 | 1169 | 3.50 | |||
12 | A' | 1210 | 1126 | 19.06 | |||
13 | A' | 1042 | 969 | 4.75 | |||
14 | A' | 917 | 853 | 126.17 | |||
15 | A' | 853 | 794 | 1.46 | |||
16 | A' | 486 | 452 | 10.76 | |||
17 | A' | 374 | 348 | 0.10 | |||
18 | A' | 280 | 261 | 0.28 | |||
19 | A" | 3676 | 3420 | 0.59 | |||
20 | A" | 3225 | 3001 | 0.66 | |||
21 | A" | 3210 | 2987 | 21.17 | |||
22 | A" | 3129 | 2911 | 35.44 | |||
23 | A" | 1556 | 1448 | 0.09 | |||
24 | A" | 1553 | 1445 | 0.29 | |||
25 | A" | 1487 | 1384 | 13.70 | |||
26 | A" | 1445 | 1344 | 0.02 | |||
27 | A" | 1311 | 1220 | 0.04 | |||
28 | A" | 1082 | 1007 | 1.07 | |||
29 | A" | 1001 | 931 | 0.36 | |||
30 | A" | 962 | 895 | 0.06 | |||
31 | A" | 415 | 386 | 7.70 | |||
32 | A" | 307 | 286 | 39.07 | |||
33 | A" | 230 | 214 | 7.01 |
A | B | C |
---|---|---|
0.27977 | 0.26706 | 0.15618 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.293 | 0.220 | 0.000 |
N2 | -0.914 | 1.051 | 0.000 |
H3 | 1.217 | 0.816 | 0.000 |
C4 | 0.293 | -0.640 | 1.258 |
C5 | 0.293 | -0.640 | -1.258 |
H6 | -0.915 | 1.655 | -0.812 |
H7 | -0.915 | 1.655 | 0.812 |
H8 | -0.600 | -1.263 | 1.279 |
H9 | -0.600 | -1.263 | -1.279 |
H10 | 1.173 | -1.280 | 1.289 |
H11 | 1.173 | -1.280 | -1.289 |
H12 | 0.296 | -0.018 | 2.154 |
H13 | 0.296 | -0.018 | -2.154 |
C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4649 | 1.0996 | 1.5237 | 1.5237 | 2.0438 | 2.0438 | 2.1521 | 2.1521 | 2.1654 | 2.1654 | 2.1674 | 2.1674 | N2 | 1.4649 | 2.1440 | 2.4281 | 2.4281 | 1.0122 | 1.0122 | 2.6620 | 2.6620 | 3.3841 | 3.3841 | 2.6921 | 2.6921 | H3 | 1.0996 | 2.1440 | 2.1342 | 2.1342 | 2.4309 | 2.4309 | 3.0426 | 3.0426 | 2.4613 | 2.4613 | 2.4869 | 2.4869 | C4 | 1.5237 | 2.4281 | 2.1342 | 2.5158 | 3.3179 | 2.6313 | 1.0890 | 2.7603 | 1.0893 | 2.7702 | 1.0906 | 3.4682 | C5 | 1.5237 | 2.4281 | 2.1342 | 2.5158 | 2.6313 | 3.3179 | 2.7603 | 1.0890 | 2.7702 | 1.0893 | 3.4682 | 1.0906 | H6 | 2.0438 | 1.0122 | 2.4309 | 3.3179 | 2.6313 | 1.6237 | 3.6035 | 2.9721 | 4.1705 | 3.6340 | 3.6145 | 2.4635 | H7 | 2.0438 | 1.0122 | 2.4309 | 2.6313 | 3.3179 | 1.6237 | 2.9721 | 3.6035 | 3.6340 | 4.1705 | 2.4635 | 3.6145 | H8 | 2.1521 | 2.6620 | 3.0426 | 1.0890 | 2.7603 | 3.6035 | 2.9721 | 2.5572 | 1.7733 | 3.1207 | 1.7659 | 3.7597 | H9 | 2.1521 | 2.6620 | 3.0426 | 2.7603 | 1.0890 | 2.9721 | 3.6035 | 2.5572 | 3.1207 | 1.7733 | 3.7597 | 1.7659 | H10 | 2.1654 | 3.3841 | 2.4613 | 1.0893 | 2.7702 | 4.1705 | 3.6340 | 1.7733 | 3.1207 | 2.5787 | 1.7636 | 3.7710 | H11 | 2.1654 | 3.3841 | 2.4613 | 2.7702 | 1.0893 | 3.6340 | 4.1705 | 3.1207 | 1.7733 | 2.5787 | 3.7710 | 1.7636 | H12 | 2.1674 | 2.6921 | 2.4869 | 1.0906 | 3.4682 | 3.6145 | 2.4635 | 1.7659 | 3.7597 | 1.7636 | 3.7710 | 4.3084 | H13 | 2.1674 | 2.6921 | 2.4869 | 3.4682 | 1.0906 | 2.4635 | 3.6145 | 3.7597 | 1.7659 | 3.7710 | 1.7636 | 4.3084 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.840 | C1 | N2 | H7 | 109.840 | |
C1 | C4 | H8 | 109.797 | C1 | C4 | H10 | 110.837 | |
C1 | C4 | H12 | 110.920 | C1 | C5 | H9 | 109.797 | |
C1 | C5 | H11 | 110.837 | C1 | C5 | H13 | 110.920 | |
N2 | C1 | H3 | 112.666 | N2 | C1 | C4 | 108.657 | |
N2 | C1 | C5 | 108.657 | H3 | C1 | C4 | 107.798 | |
H3 | C1 | C5 | 107.798 | C4 | C1 | C5 | 111.295 | |
H6 | N2 | H7 | 106.652 | H8 | C4 | H10 | 108.983 | |
H8 | C4 | H12 | 108.232 | H9 | C5 | H11 | 108.983 | |
H9 | C5 | H13 | 108.232 | H10 | C4 | H12 | 108.000 | |
H11 | C5 | H13 | 108.000 |