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 | -192.571296 |
Energy at 298.15K | -192.578364 |
HF Energy | -191.927772 |
Nuclear repulsion energy | 124.276559 |
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 | 3906 | 3681 | 29.72 | |||
2 | A | 3321 | 3130 | 12.43 | |||
3 | A | 3306 | 3116 | 2.88 | |||
4 | A | 3226 | 3040 | 6.98 | |||
5 | A | 3215 | 3030 | 15.08 | |||
6 | A | 3210 | 3025 | 23.26 | |||
7 | A | 1571 | 1480 | 14.10 | |||
8 | A | 1509 | 1422 | 1.13 | |||
9 | A | 1457 | 1373 | 16.07 | |||
10 | A | 1324 | 1247 | 64.25 | |||
11 | A | 1272 | 1198 | 53.61 | |||
12 | A | 1235 | 1164 | 0.50 | |||
13 | A | 1222 | 1152 | 6.06 | |||
14 | A | 1174 | 1106 | 1.26 | |||
15 | A | 1122 | 1057 | 2.39 | |||
16 | A | 1110 | 1046 | 18.38 | |||
17 | A | 1022 | 963 | 11.87 | |||
18 | A | 973 | 917 | 28.01 | |||
19 | A | 869 | 819 | 10.75 | |||
20 | A | 845 | 797 | 9.62 | |||
21 | A | 783 | 738 | 4.84 | |||
22 | A | 421 | 397 | 18.04 | |||
23 | A | 416 | 392 | 8.12 | |||
24 | A | 331 | 312 | 127.59 |
A | B | C |
---|---|---|
0.55876 | 0.23022 | 0.19856 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.233 | -0.016 | 0.485 |
C2 | 0.910 | -0.742 | -0.139 |
C3 | 0.884 | 0.775 | -0.136 |
O4 | -1.462 | -0.112 | -0.196 |
H5 | -0.313 | -0.025 | 1.567 |
H6 | 1.614 | -1.250 | 0.505 |
H7 | 0.704 | -1.234 | -1.079 |
H8 | 1.567 | 1.305 | 0.514 |
H9 | 0.673 | 1.262 | -1.079 |
H10 | -1.917 | 0.733 | -0.116 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4910 | 1.5029 | 1.4085 | 1.0848 | 2.2215 | 2.1928 | 2.2326 | 2.2128 | 1.9385 | C2 | 1.4910 | 1.5164 | 2.4550 | 2.2180 | 1.0811 | 1.0808 | 2.2465 | 2.2254 | 3.1889 | C3 | 1.5029 | 1.5164 | 2.5090 | 2.2302 | 2.2457 | 2.2259 | 1.0817 | 1.0815 | 2.8020 | O4 | 1.4085 | 2.4550 | 2.5090 | 2.1061 | 3.3539 | 2.5944 | 3.4186 | 2.6876 | 0.9631 | H5 | 1.0848 | 2.2180 | 2.2302 | 2.1061 | 2.5182 | 3.0817 | 2.5323 | 3.1024 | 2.4448 | H6 | 2.2215 | 1.0811 | 2.2457 | 3.3539 | 2.5182 | 1.8268 | 2.5556 | 3.1149 | 4.0971 | H7 | 2.1928 | 1.0808 | 2.2259 | 2.5944 | 3.0817 | 1.8268 | 3.1188 | 2.4958 | 3.4160 | H8 | 2.2326 | 2.2465 | 1.0817 | 3.4186 | 2.5323 | 2.5556 | 3.1188 | 1.8266 | 3.5865 | H9 | 2.2128 | 2.2254 | 1.0815 | 2.6876 | 3.1024 | 3.1149 | 2.4958 | 1.8266 | 2.8135 | H10 | 1.9385 | 3.1889 | 2.8020 | 0.9631 | 2.4448 | 4.0971 | 3.4160 | 3.5865 | 2.8135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.959 | C1 | C2 | H6 | 118.602 | |
C1 | C2 | H7 | 116.086 | C1 | C3 | C2 | 59.180 | |
C1 | C3 | H8 | 118.588 | C1 | C3 | H9 | 116.844 | |
C1 | O4 | H10 | 108.174 | C2 | C1 | C3 | 60.861 | |
C2 | C1 | O4 | 115.678 | C2 | C1 | H5 | 118.024 | |
C2 | C3 | H8 | 118.731 | C2 | C3 | H9 | 116.888 | |
C3 | C1 | O4 | 118.994 | C3 | C1 | H5 | 118.147 | |
C3 | C2 | H6 | 118.703 | C3 | C2 | H7 | 116.974 | |
O4 | C1 | H5 | 114.656 | H6 | C2 | H7 | 115.340 | |
H8 | C3 | H9 | 115.216 |