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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -263.550749 |
Energy at 298.15K | -263.556671 |
HF Energy | -262.691643 |
Nuclear repulsion energy | 208.992409 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3278 | 3076 | 5.38 | |||
2 | A1 | 3256 | 3055 | 18.49 | |||
3 | A1 | 3236 | 3036 | 8.45 | |||
4 | A1 | 1684 | 1580 | 30.55 | |||
5 | A1 | 1485 | 1393 | 57.65 | |||
6 | A1 | 1196 | 1122 | 2.54 | |||
7 | A1 | 1109 | 1040 | 0.96 | |||
8 | A1 | 1041 | 977 | 5.13 | |||
9 | A1 | 706 | 663 | 4.47 | |||
10 | A2 | 1006 | 944 | 0.00 | |||
11 | A2 | 419 | 393 | 0.00 | |||
12 | B1 | 1022 | 959 | 0.07 | |||
13 | B1 | 962 | 902 | 0.12 | |||
14 | B1 | 830 | 779 | 7.26 | |||
15 | B1 | 740 | 694 | 40.30 | |||
16 | B1 | 367 | 344 | 3.23 | |||
17 | B2 | 3240 | 3040 | 22.08 | |||
18 | B2 | 1691 | 1587 | 63.52 | |||
19 | B2 | 1549 | 1453 | 13.15 | |||
20 | B2 | 1436 | 1348 | 0.19 | |||
21 | B2 | 1290 | 1211 | 5.41 | |||
22 | B2 | 1181 | 1108 | 5.67 | |||
23 | B2 | 1131 | 1061 | 2.49 | |||
24 | B2 | 644 | 604 | 11.69 |
A | B | C |
---|---|---|
0.20996 | 0.20308 | 0.10323 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.355 |
C2 | 0.000 | 0.000 | -1.312 |
C3 | 0.000 | 1.184 | 0.622 |
C4 | 0.000 | -1.184 | 0.622 |
N5 | 0.000 | 1.195 | -0.714 |
N6 | 0.000 | -1.195 | -0.714 |
H7 | 0.000 | 0.000 | 2.439 |
H8 | 0.000 | 0.000 | -2.400 |
H9 | 0.000 | 2.154 | 1.117 |
H10 | 0.000 | -2.154 | 1.117 |
C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.6666 | 1.3923 | 1.3923 | 2.3892 | 2.3892 | 1.0844 | 3.7543 | 2.1666 | 2.1666 | C2 | 2.6666 | 2.2681 | 2.2681 | 1.3359 | 1.3359 | 3.7510 | 1.0876 | 3.2464 | 3.2464 | C3 | 1.3923 | 2.2681 | 2.3685 | 1.3368 | 2.7288 | 2.1685 | 3.2458 | 1.0884 | 3.3743 | C4 | 1.3923 | 2.2681 | 2.3685 | 2.7288 | 1.3368 | 2.1685 | 3.2458 | 3.3743 | 1.0884 | N5 | 2.3892 | 1.3359 | 1.3368 | 2.7288 | 2.3896 | 3.3721 | 2.0658 | 2.0674 | 3.8166 | N6 | 2.3892 | 1.3359 | 2.7288 | 1.3368 | 2.3896 | 3.3721 | 2.0658 | 3.8166 | 2.0674 | H7 | 1.0844 | 3.7510 | 2.1685 | 2.1685 | 3.3721 | 3.3721 | 4.8386 | 2.5268 | 2.5268 | H8 | 3.7543 | 1.0876 | 3.2458 | 3.2458 | 2.0658 | 2.0658 | 4.8386 | 4.1239 | 4.1239 | H9 | 2.1666 | 3.2464 | 1.0884 | 3.3743 | 2.0674 | 3.8166 | 2.5268 | 4.1239 | 4.3072 | H10 | 2.1666 | 3.2464 | 3.3743 | 1.0884 | 3.8166 | 2.0674 | 2.5268 | 4.1239 | 4.3072 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N5 | 122.181 | C1 | C3 | H9 | 121.223 | |
C1 | C4 | N6 | 122.181 | C1 | C4 | H10 | 121.223 | |
C2 | N5 | C3 | 116.123 | C2 | N6 | C4 | 116.123 | |
C3 | C1 | C4 | 116.541 | C3 | C1 | H7 | 121.730 | |
C4 | C1 | H7 | 121.730 | N5 | C2 | N6 | 126.852 | |
N5 | C2 | H8 | 116.574 | N5 | C3 | H9 | 116.596 | |
N6 | C2 | H8 | 116.574 | N6 | C4 | H10 | 116.596 |