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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -302.329681 |
Energy at 298.15K | -302.339318 |
HF Energy | -302.329681 |
Nuclear repulsion energy | 249.053251 |
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 | 3547 | 3507 | 26.02 | |||
2 | A | 3065 | 3030 | 1.67 | |||
3 | A | 3023 | 2989 | 0.00 | |||
4 | A | 2956 | 2922 | 0.35 | |||
5 | A | 1737 | 1718 | 240.61 | |||
6 | A | 1476 | 1459 | 23.56 | |||
7 | A | 1409 | 1393 | 0.41 | |||
8 | A | 1400 | 1384 | 0.00 | |||
9 | A | 1332 | 1317 | 30.83 | |||
10 | A | 1209 | 1195 | 5.35 | |||
11 | A | 1126 | 1113 | 11.46 | |||
12 | A | 1092 | 1080 | 0.00 | |||
13 | A | 911 | 900 | 10.59 | |||
14 | A | 499 | 493 | 1.10 | |||
15 | A | 255 | 252 | 0.00 | |||
16 | A | 234 | 231 | 1.92 | |||
17 | A | 142 | 141 | 0.00 | |||
18 | A | 57 | 56 | 0.00 | |||
19 | B | 3542 | 3502 | 8.16 | |||
20 | B | 3064 | 3029 | 0.14 | |||
21 | B | 3023 | 2989 | 46.05 | |||
22 | B | 2954 | 2920 | 167.69 | |||
23 | B | 1572 | 1554 | 494.68 | |||
24 | B | 1411 | 1395 | 48.50 | |||
25 | B | 1402 | 1386 | 13.15 | |||
26 | B | 1341 | 1325 | 6.84 | |||
27 | B | 1214 | 1200 | 126.07 | |||
28 | B | 1103 | 1091 | 7.61 | |||
29 | B | 1102 | 1090 | 0.05 | |||
30 | B | 1071 | 1058 | 28.00 | |||
31 | B | 747 | 739 | 0.96 | |||
32 | B | 678 | 671 | 3.58 | |||
33 | B | 444 | 439 | 169.96 | |||
34 | B | 356 | 352 | 35.87 | |||
35 | B | 146 | 144 | 6.23 | |||
36 | B | 87 | 87 | 12.51 |
A | B | C |
---|---|---|
0.33030 | 0.07281 | 0.06108 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.088 |
O2 | 0.000 | 0.000 | 1.320 |
N3 | 0.000 | 1.155 | -0.645 |
N4 | 0.000 | -1.155 | -0.645 |
C5 | -0.000 | 2.429 | 0.005 |
C6 | 0.000 | -2.429 | 0.005 |
H7 | -0.001 | 1.106 | -1.662 |
H8 | 0.001 | -1.106 | -1.662 |
H9 | 0.901 | 3.025 | -0.242 |
H10 | -0.901 | -3.025 | -0.242 |
H11 | -0.000 | 2.218 | 1.092 |
H12 | 0.000 | -2.218 | 1.092 |
H13 | -0.903 | 3.024 | -0.242 |
H14 | 0.903 | -3.024 | -0.242 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2320 | 1.3680 | 1.3680 | 2.4304 | 2.4304 | 2.0704 | 2.0704 | 3.1736 | 3.1736 | 2.4345 | 2.4345 | 3.1733 | 3.1733 | O2 | 1.2320 | 2.2792 | 2.2792 | 2.7620 | 2.7620 | 3.1805 | 3.1805 | 3.5215 | 3.5215 | 2.2296 | 2.2296 | 3.5212 | 3.5212 | N3 | 1.3680 | 2.2792 | 2.3105 | 1.4300 | 3.6427 | 1.0184 | 2.4799 | 2.1144 | 4.2953 | 2.0360 | 3.7940 | 2.1144 | 4.2950 | N4 | 1.3680 | 2.2792 | 2.3105 | 3.6427 | 1.4300 | 2.4799 | 1.0184 | 4.2953 | 2.1144 | 3.7940 | 2.0360 | 4.2950 | 2.1144 | C5 | 2.4304 | 2.7620 | 1.4300 | 3.6427 | 4.8580 | 2.1281 | 3.9088 | 1.1086 | 5.5334 | 1.1070 | 4.7723 | 1.1086 | 5.5331 | C6 | 2.4304 | 2.7620 | 3.6427 | 1.4300 | 4.8580 | 3.9088 | 2.1281 | 5.5334 | 1.1086 | 4.7723 | 1.1070 | 5.5331 | 1.1086 | H7 | 2.0704 | 3.1805 | 1.0184 | 2.4799 | 2.1281 | 3.9088 | 2.2129 | 2.5519 | 4.4607 | 2.9697 | 4.3168 | 2.5515 | 4.4607 | H8 | 2.0704 | 3.1805 | 2.4799 | 1.0184 | 3.9088 | 2.1281 | 2.2129 | 4.4607 | 2.5519 | 4.3168 | 2.9697 | 4.4607 | 2.5515 | H9 | 3.1736 | 3.5215 | 2.1144 | 4.2953 | 1.1086 | 5.5334 | 2.5519 | 4.4607 | 6.3128 | 1.8006 | 5.4843 | 1.8038 | 6.0494 | H10 | 3.1736 | 3.5215 | 4.2953 | 2.1144 | 5.5334 | 1.1086 | 4.4607 | 2.5519 | 6.3128 | 5.4843 | 1.8006 | 6.0494 | 1.8038 | H11 | 2.4345 | 2.2296 | 2.0360 | 3.7940 | 1.1070 | 4.7723 | 2.9697 | 4.3168 | 1.8006 | 5.4843 | 4.4358 | 1.8006 | 5.4840 | H12 | 2.4345 | 2.2296 | 3.7940 | 2.0360 | 4.7723 | 1.1070 | 4.3168 | 2.9697 | 5.4843 | 1.8006 | 4.4358 | 5.4840 | 1.8006 | H13 | 3.1733 | 3.5212 | 2.1144 | 4.2950 | 1.1086 | 5.5331 | 2.5515 | 4.4607 | 1.8038 | 6.0494 | 1.8006 | 5.4840 | 6.3123 | H14 | 3.1733 | 3.5212 | 4.2950 | 2.1144 | 5.5331 | 1.1086 | 4.4607 | 2.5515 | 6.0494 | 1.8038 | 5.4840 | 1.8006 | 6.3123 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 120.580 | C1 | N3 | H7 | 119.636 | |
C1 | N4 | C6 | 120.580 | C1 | N4 | H8 | 119.636 | |
O2 | C1 | N3 | 122.384 | O2 | C1 | N4 | 122.384 | |
N3 | C1 | N4 | 115.231 | N3 | C5 | H9 | 112.178 | |
N3 | C5 | H11 | 106.042 | N3 | C5 | H13 | 112.179 | |
N4 | C6 | H10 | 112.178 | N4 | C6 | H12 | 106.042 | |
N4 | C6 | H14 | 112.179 | C5 | N3 | H7 | 119.784 | |
C6 | N4 | H8 | 119.784 | H9 | C5 | H11 | 108.714 | |
H9 | C5 | H13 | 108.882 | H10 | C6 | H12 | 108.714 | |
H10 | C6 | H14 | 108.882 | H11 | C5 | H13 | 108.712 | |
H12 | C6 | H14 | 108.712 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.482 | |||
2 | O | -0.455 | |||
3 | N | 0.082 | |||
4 | N | 0.082 | |||
5 | C | 0.730 | |||
6 | C | 0.730 | |||
7 | H | -0.187 | |||
8 | H | -0.187 | |||
9 | H | -0.207 | |||
10 | H | -0.207 | |||
11 | H | -0.225 | |||
12 | H | -0.225 | |||
13 | H | -0.207 | |||
14 | H | -0.207 |