Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -350.144619 |
Energy at 298.15K | |
HF Energy | -349.983697 |
Nuclear repulsion energy | 438.750634 |
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 | 3525 | 3525 | 4.01 | |||
2 | A1 | 3384 | 3384 | 35.65 | |||
3 | A1 | 3381 | 3381 | 0.13 | |||
4 | A1 | 3376 | 3376 | 0.00 | |||
5 | A1 | 3372 | 3372 | 0.00 | |||
6 | A1 | 3352 | 3352 | 1.76 | |||
7 | A1 | 1728 | 1728 | 2.33 | |||
8 | A1 | 1723 | 1723 | 0.03 | |||
9 | A1 | 1710 | 1710 | 0.09 | |||
10 | A1 | 1697 | 1697 | 0.07 | |||
11 | A1 | 1694 | 1694 | 0.02 | |||
12 | A1 | 1606 | 1606 | 0.20 | |||
13 | A1 | 1582 | 1582 | 0.00 | |||
14 | A1 | 1522 | 1522 | 0.01 | |||
15 | A1 | 1420 | 1420 | 0.11 | |||
16 | A1 | 1259 | 1259 | 1.13 | |||
17 | A1 | 1173 | 1173 | 0.09 | |||
18 | A1 | 1141 | 1141 | 0.00 | |||
19 | A1 | 1129 | 1129 | 0.63 | |||
20 | A1 | 991 | 991 | 1.28 | |||
21 | A1 | 516 | 516 | 0.07 | |||
22 | A1 | 304 | 304 | 0.09 | |||
23 | A1 | 251 | 251 | 0.01 | |||
24 | A1 | 66 | 66 | 0.02 | |||
25 | A2 | 3527 | 3527 | 0.00 | |||
26 | A2 | 3497 | 3497 | 0.00 | |||
27 | A2 | 3487 | 3487 | 0.00 | |||
28 | A2 | 3478 | 3478 | 0.00 | |||
29 | A2 | 1717 | 1717 | 0.00 | |||
30 | A2 | 1464 | 1464 | 0.00 | |||
31 | A2 | 1456 | 1456 | 0.00 | |||
32 | A2 | 1436 | 1436 | 0.00 | |||
33 | A2 | 1364 | 1364 | 0.00 | |||
34 | A2 | 1154 | 1154 | 0.00 | |||
35 | A2 | 999 | 999 | 0.00 | |||
36 | A2 | 853 | 853 | 0.00 | |||
37 | A2 | 789 | 789 | 0.00 | |||
38 | A2 | 238 | 238 | 0.00 | |||
39 | A2 | 157 | 157 | 0.00 | |||
40 | A2 | 93 | 93 | 0.00 | |||
41 | A2 | 58 | 58 | 0.00 | |||
42 | B1 | 3527 | 3527 | 9.40 | |||
43 | B1 | 3501 | 3501 | 26.63 | |||
44 | B1 | 3493 | 3493 | 1.08 | |||
45 | B1 | 3482 | 3482 | 0.08 | |||
46 | B1 | 3475 | 3475 | 0.00 | |||
47 | B1 | 1717 | 1717 | 5.10 | |||
48 | B1 | 1462 | 1462 | 0.04 | |||
49 | B1 | 1455 | 1455 | 0.04 | |||
50 | B1 | 1403 | 1403 | 0.07 | |||
51 | B1 | 1335 | 1335 | 0.20 | |||
52 | B1 | 1082 | 1082 | 0.61 | |||
53 | B1 | 919 | 919 | 1.12 | |||
54 | B1 | 810 | 810 | 2.00 | |||
55 | B1 | 782 | 782 | 11.42 | |||
56 | B1 | 238 | 238 | 0.00 | |||
57 | B1 | 149 | 149 | 0.00 | |||
58 | B1 | 115 | 115 | 0.00 | |||
59 | B1 | 38 | 38 | 0.00 | |||
60 | B2 | 3525 | 3525 | 1.79 | |||
61 | B2 | 3383 | 3383 | 0.00 | |||
62 | B2 | 3379 | 3379 | 0.00 | |||
63 | B2 | 3373 | 3373 | 0.00 | |||
64 | B2 | 3352 | 3352 | 5.06 | |||
65 | B2 | 1727 | 1727 | 0.13 | |||
66 | B2 | 1718 | 1718 | 0.06 | |||
67 | B2 | 1703 | 1703 | 0.16 | |||
68 | B2 | 1694 | 1694 | 0.42 | |||
69 | B2 | 1606 | 1606 | 0.25 | |||
70 | B2 | 1592 | 1592 | 0.29 | |||
71 | B2 | 1559 | 1559 | 2.14 | |||
72 | B2 | 1473 | 1473 | 5.06 | |||
73 | B2 | 1367 | 1367 | 21.02 | |||
74 | B2 | 1221 | 1221 | 0.94 | |||
75 | B2 | 1168 | 1168 | 0.00 | |||
76 | B2 | 1165 | 1165 | 0.01 | |||
77 | B2 | 1101 | 1101 | 0.02 | |||
78 | B2 | 995 | 995 | 2.24 | |||
79 | B2 | 474 | 474 | 0.08 | |||
80 | B2 | 413 | 413 | 0.08 | |||
81 | B2 | 168 | 168 | 0.00 |
A | B | C |
---|---|---|
0.30238 | 0.01124 | 0.01104 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.376 |
C2 | 0.000 | 1.295 | -0.492 |
C3 | 0.000 | -1.295 | -0.492 |
C4 | 0.000 | 2.590 | 0.376 |
C5 | 0.000 | -2.590 | 0.376 |
C6 | 0.000 | 3.886 | -0.492 |
C7 | 0.000 | -3.886 | -0.492 |
C8 | 0.000 | 5.177 | 0.374 |
C9 | 0.000 | -5.177 | 0.374 |
H10 | 0.888 | 0.000 | 1.031 |
H11 | -0.888 | 0.000 | 1.031 |
H12 | 0.888 | 1.295 | -1.147 |
H13 | -0.888 | 1.295 | -1.147 |
H14 | -0.888 | -1.295 | -1.147 |
H15 | 0.888 | -1.295 | -1.147 |
H16 | 0.888 | 2.591 | 1.031 |
H17 | -0.888 | 2.591 | 1.031 |
H18 | -0.888 | -2.591 | 1.031 |
H19 | 0.888 | -2.591 | 1.031 |
H20 | -0.888 | 3.884 | -1.147 |
H21 | 0.888 | 3.884 | -1.147 |
H22 | 0.888 | -3.884 | -1.147 |
H23 | -0.888 | -3.884 | -1.147 |
H24 | 0.000 | 6.073 | -0.264 |
H25 | -0.891 | 5.213 | 1.018 |
H26 | 0.891 | 5.213 | 1.018 |
H27 | 0.000 | -6.073 | -0.264 |
H28 | 0.891 | -5.213 | 1.018 |
H29 | -0.891 | -5.213 | 1.018 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | H25 | H26 | H27 | H28 | H29 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5595 | 1.5595 | 2.5903 | 2.5903 | 3.9814 | 3.9814 | 5.1769 | 5.1769 | 1.1032 | 1.1032 | 2.1877 | 2.1877 | 2.1877 | 2.1877 | 2.8159 | 2.8159 | 2.8159 | 2.8159 | 4.2656 | 4.2656 | 4.2656 | 4.2656 | 6.1065 | 5.3269 | 5.3269 | 6.1065 | 5.3269 | 5.3269 | C2 | 1.5595 | 2.5904 | 1.5593 | 3.9814 | 2.5903 | 5.1808 | 3.9772 | 6.5299 | 2.1877 | 2.1877 | 1.1032 | 1.1032 | 2.8156 | 2.8156 | 2.1879 | 2.1879 | 4.2673 | 4.2673 | 2.8142 | 2.8142 | 5.2956 | 5.2956 | 4.7829 | 4.2918 | 4.2918 | 7.3715 | 6.7398 | 6.7398 | C3 | 1.5595 | 2.5904 | 3.9814 | 1.5593 | 5.1808 | 2.5903 | 6.5299 | 3.9772 | 2.1877 | 2.1877 | 2.8156 | 2.8156 | 1.1032 | 1.1032 | 4.2673 | 4.2673 | 2.1879 | 2.1879 | 5.2956 | 5.2956 | 2.8142 | 2.8142 | 7.3715 | 6.7398 | 6.7398 | 4.7829 | 4.2918 | 4.2918 | C4 | 2.5903 | 1.5593 | 3.9814 | 5.1806 | 1.5594 | 6.5338 | 2.5866 | 7.7672 | 2.8155 | 2.8155 | 2.1876 | 2.1876 | 4.2669 | 4.2669 | 1.1032 | 1.1032 | 5.2973 | 5.2973 | 2.1868 | 2.1868 | 6.7103 | 6.7103 | 3.5409 | 2.8428 | 2.8428 | 8.6867 | 7.8797 | 7.8797 | C5 | 2.5903 | 3.9814 | 1.5593 | 5.1806 | 6.5338 | 1.5594 | 7.7672 | 2.5866 | 2.8155 | 2.8155 | 4.2669 | 4.2669 | 2.1876 | 2.1876 | 5.2973 | 5.2973 | 1.1032 | 1.1032 | 6.7103 | 6.7103 | 2.1868 | 2.1868 | 8.6867 | 7.8797 | 7.8797 | 3.5409 | 2.8428 | 2.8428 | C6 | 3.9814 | 2.5903 | 5.1808 | 1.5594 | 6.5338 | 7.7711 | 1.5549 | 9.1038 | 4.2668 | 4.2668 | 2.8154 | 2.8154 | 5.2970 | 5.2970 | 2.1873 | 2.1873 | 6.7121 | 6.7121 | 1.1031 | 1.1031 | 7.8477 | 7.8477 | 2.1990 | 2.1989 | 2.1989 | 9.9609 | 9.2655 | 9.2655 | C7 | 3.9814 | 5.1808 | 2.5903 | 6.5338 | 1.5594 | 7.7711 | 9.1038 | 1.5549 | 4.2668 | 4.2668 | 5.2970 | 5.2970 | 2.8154 | 2.8154 | 6.7121 | 6.7121 | 2.1873 | 2.1873 | 7.8477 | 7.8477 | 1.1031 | 1.1031 | 9.9609 | 9.2655 | 9.2655 | 2.1990 | 2.1989 | 2.1989 | C8 | 5.1769 | 3.9772 | 6.5299 | 2.5866 | 7.7672 | 1.5549 | 9.1038 | 10.3539 | 5.2935 | 5.2935 | 4.2625 | 4.2625 | 6.7075 | 6.7075 | 2.8121 | 2.8121 | 7.8459 | 7.8459 | 2.1844 | 2.1844 | 9.2307 | 9.2307 | 1.1000 | 1.0999 | 1.0999 | 11.2678 | 10.4474 | 10.4474 | C9 | 5.1769 | 6.5299 | 3.9772 | 7.7672 | 2.5866 | 9.1038 | 1.5549 | 10.3539 | 5.2935 | 5.2935 | 6.7075 | 6.7075 | 4.2625 | 4.2625 | 7.8459 | 7.8459 | 2.8121 | 2.8121 | 9.2307 | 9.2307 | 2.1844 | 2.1844 | 11.2678 | 10.4474 | 10.4474 | 1.1000 | 1.0999 | 1.0999 | H10 | 1.1032 | 2.1877 | 2.1877 | 2.8155 | 2.8155 | 4.2668 | 4.2668 | 5.2935 | 5.2935 | 1.7759 | 2.5338 | 3.0942 | 3.0942 | 2.5338 | 2.5909 | 3.1411 | 3.1411 | 2.5909 | 4.7941 | 4.4531 | 4.4531 | 4.7941 | 6.2725 | 5.5077 | 5.2125 | 6.2725 | 5.2125 | 5.5077 | H11 | 1.1032 | 2.1877 | 2.1877 | 2.8155 | 2.8155 | 4.2668 | 4.2668 | 5.2935 | 5.2935 | 1.7759 | 3.0942 | 2.5338 | 2.5338 | 3.0942 | 3.1411 | 2.5909 | 2.5909 | 3.1411 | 4.4531 | 4.7941 | 4.7941 | 4.4531 | 6.2725 | 5.2125 | 5.5077 | 6.2725 | 5.5077 | 5.2125 | H12 | 2.1877 | 1.1032 | 2.8156 | 2.1876 | 4.2669 | 2.8154 | 5.2970 | 4.2625 | 6.7075 | 2.5338 | 3.0942 | 1.7759 | 3.1408 | 2.5905 | 2.5340 | 3.0943 | 4.7957 | 4.4547 | 3.1395 | 2.5890 | 5.1795 | 5.4755 | 4.9388 | 4.8162 | 4.4757 | 7.4736 | 6.8584 | 7.0853 | H13 | 2.1877 | 1.1032 | 2.8156 | 2.1876 | 4.2669 | 2.8154 | 5.2970 | 4.2625 | 6.7075 | 3.0942 | 2.5338 | 1.7759 | 2.5905 | 3.1408 | 3.0943 | 2.5340 | 4.4547 | 4.7957 | 2.5890 | 3.1395 | 5.4755 | 5.1795 | 4.9388 | 4.4757 | 4.8162 | 7.4736 | 7.0853 | 6.8584 | H14 | 2.1877 | 2.8156 | 1.1032 | 4.2669 | 2.1876 | 5.2970 | 2.8154 | 6.7075 | 4.2625 | 3.0942 | 2.5338 | 3.1408 | 2.5905 | 1.7759 | 4.7957 | 4.4547 | 2.5340 | 3.0943 | 5.1795 | 5.4755 | 3.1395 | 2.5890 | 7.4736 | 6.8584 | 7.0853 | 4.9388 | 4.8162 | 4.4757 | H15 | 2.1877 | 2.8156 | 1.1032 | 4.2669 | 2.1876 | 5.2970 | 2.8154 | 6.7075 | 4.2625 | 2.5338 | 3.0942 | 2.5905 | 3.1408 | 1.7759 | 4.4547 | 4.7957 | 3.0943 | 2.5340 | 5.4755 | 5.1795 | 2.5890 | 3.1395 | 7.4736 | 7.0853 | 6.8584 | 4.9388 | 4.4757 | 4.8162 | H16 | 2.8159 | 2.1879 | 4.2673 | 1.1032 | 5.2973 | 2.1873 | 6.7121 | 2.8121 | 7.8459 | 2.5909 | 3.1411 | 2.5340 | 3.0943 | 4.7957 | 4.4547 | 1.7758 | 5.4776 | 5.1817 | 3.0933 | 2.5328 | 6.8315 | 7.0585 | 3.8197 | 3.1682 | 2.6217 | 8.8048 | 7.8034 | 8.0035 | H17 | 2.8159 | 2.1879 | 4.2673 | 1.1032 | 5.2973 | 2.1873 | 6.7121 | 2.8121 | 7.8459 | 3.1411 | 2.5909 | 3.0943 | 2.5340 | 4.4547 | 4.7957 | 1.7758 | 5.1817 | 5.4776 | 2.5328 | 3.0933 | 7.0585 | 6.8315 | 3.8197 | 2.6217 | 3.1682 | 8.8048 | 8.0035 | 7.8034 | H18 | 2.8159 | 4.2673 | 2.1879 | 5.2973 | 1.1032 | 6.7121 | 2.1873 | 7.8459 | 2.8121 | 3.1411 | 2.5909 | 4.7957 | 4.4547 | 2.5340 | 3.0943 | 5.4776 | 5.1817 | 1.7758 | 6.8315 | 7.0585 | 3.0933 | 2.5328 | 8.8048 | 7.8034 | 8.0035 | 3.8197 | 3.1682 | 2.6217 | H19 | 2.8159 | 4.2673 | 2.1879 | 5.2973 | 1.1032 | 6.7121 | 2.1873 | 7.8459 | 2.8121 | 2.5909 | 3.1411 | 4.4547 | 4.7957 | 3.0943 | 2.5340 | 5.1817 | 5.4776 | 1.7758 | 7.0585 | 6.8315 | 2.5328 | 3.0933 | 8.8048 | 8.0035 | 7.8034 | 3.8197 | 2.6217 | 3.1682 | H20 | 4.2656 | 2.8142 | 5.2956 | 2.1868 | 6.7103 | 1.1031 | 7.8477 | 2.1844 | 9.2307 | 4.7941 | 4.4531 | 3.1395 | 2.5890 | 5.1795 | 5.4755 | 3.0933 | 2.5328 | 6.8315 | 7.0585 | 1.7756 | 7.9689 | 7.7686 | 2.5211 | 2.5398 | 3.1007 | 10.0354 | 9.5185 | 9.3508 | H21 | 4.2656 | 2.8142 | 5.2956 | 2.1868 | 6.7103 | 1.1031 | 7.8477 | 2.1844 | 9.2307 | 4.4531 | 4.7941 | 2.5890 | 3.1395 | 5.4755 | 5.1795 | 2.5328 | 3.0933 | 7.0585 | 6.8315 | 1.7756 | 7.7686 | 7.9689 | 2.5211 | 3.1007 | 2.5398 | 10.0354 | 9.3508 | 9.5185 | H22 | 4.2656 | 5.2956 | 2.8142 | 6.7103 | 2.1868 | 7.8477 | 1.1031 | 9.2307 | 2.1844 | 4.4531 | 4.7941 | 5.1795 | 5.4755 | 3.1395 | 2.5890 | 6.8315 | 7.0585 | 3.0933 | 2.5328 | 7.9689 | 7.7686 | 1.7756 | 10.0354 | 9.5185 | 9.3508 | 2.5211 | 2.5398 | 3.1007 | H23 | 4.2656 | 5.2956 | 2.8142 | 6.7103 | 2.1868 | 7.8477 | 1.1031 | 9.2307 | 2.1844 | 4.7941 | 4.4531 | 5.4755 | 5.1795 | 2.5890 | 3.1395 | 7.0585 | 6.8315 | 2.5328 | 3.0933 | 7.7686 | 7.9689 | 1.7756 | 10.0354 | 9.3508 | 9.5185 | 2.5211 | 3.1007 | 2.5398 | H24 | 6.1065 | 4.7829 | 7.3715 | 3.5409 | 8.6867 | 2.1990 | 9.9609 | 1.1000 | 11.2678 | 6.2725 | 6.2725 | 4.9388 | 4.9388 | 7.4736 | 7.4736 | 3.8197 | 3.8197 | 8.8048 | 8.8048 | 2.5211 | 2.5211 | 10.0354 | 10.0354 | 1.7828 | 1.7828 | 12.1455 | 11.3928 | 11.3928 | H25 | 5.3269 | 4.2918 | 6.7398 | 2.8428 | 7.8797 | 2.1989 | 9.2655 | 1.0999 | 10.4474 | 5.5077 | 5.2125 | 4.8162 | 4.4757 | 6.8584 | 7.0853 | 3.1682 | 2.6217 | 7.8034 | 8.0035 | 2.5398 | 3.1007 | 9.5185 | 9.3508 | 1.7828 | 1.7817 | 11.3928 | 10.5762 | 10.4250 | H26 | 5.3269 | 4.2918 | 6.7398 | 2.8428 | 7.8797 | 2.1989 | 9.2655 | 1.0999 | 10.4474 | 5.2125 | 5.5077 | 4.4757 | 4.8162 | 7.0853 | 6.8584 | 2.6217 | 3.1682 | 8.0035 | 7.8034 | 3.1007 | 2.5398 | 9.3508 | 9.5185 | 1.7828 | 1.7817 | 11.3928 | 10.4250 | 10.5762 | H27 | 6.1065 | 7.3715 | 4.7829 | 8.6867 | 3.5409 | 9.9609 | 2.1990 | 11.2678 | 1.1000 | 6.2725 | 6.2725 | 7.4736 | 7.4736 | 4.9388 | 4.9388 | 8.8048 | 8.8048 | 3.8197 | 3.8197 | 10.0354 | 10.0354 | 2.5211 | 2.5211 | 12.1455 | 11.3928 | 11.3928 | 1.7828 | 1.7828 | H28 | 5.3269 | 6.7398 | 4.2918 | 7.8797 | 2.8428 | 9.2655 | 2.1989 | 10.4474 | 1.0999 | 5.2125 | 5.5077 | 6.8584 | 7.0853 | 4.8162 | 4.4757 | 7.8034 | 8.0035 | 3.1682 | 2.6217 | 9.5185 | 9.3508 | 2.5398 | 3.1007 | 11.3928 | 10.5762 | 10.4250 | 1.7828 | 1.7817 | H29 | 5.3269 | 6.7398 | 4.2918 | 7.8797 | 2.8428 | 9.2655 | 2.1989 | 10.4474 | 1.0999 | 5.5077 | 5.2125 | 7.0853 | 6.8584 | 4.4757 | 4.8162 | 8.0035 | 7.8034 | 2.6217 | 3.1682 | 9.3508 | 9.5185 | 3.1007 | 2.5398 | 11.3928 | 10.4250 | 10.5762 | 1.7828 | 1.7817 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 112.311 | C1 | C2 | H12 | 109.301 | |
C1 | C2 | H13 | 109.301 | C1 | C3 | C5 | 112.311 | |
C1 | C3 | H14 | 109.301 | C1 | C3 | H15 | 109.301 | |
C2 | C1 | C3 | 112.313 | C2 | C1 | H10 | 109.298 | |
C2 | C1 | H11 | 109.298 | C2 | C4 | C6 | 112.316 | |
C2 | C4 | H16 | 109.325 | C2 | C4 | H17 | 109.325 | |
C3 | C1 | H10 | 109.298 | C3 | C1 | H11 | 109.298 | |
C3 | C5 | C7 | 112.316 | C3 | C5 | H18 | 109.325 | |
C3 | C5 | H19 | 109.325 | C4 | C2 | H12 | 109.297 | |
C4 | C2 | H13 | 109.297 | C4 | C6 | C8 | 112.313 | |
C4 | C6 | H20 | 109.240 | C4 | C6 | H21 | 109.240 | |
C5 | C3 | H14 | 109.297 | C5 | C3 | H15 | 109.297 | |
C5 | C7 | C9 | 112.313 | C5 | C7 | H22 | 109.240 | |
C5 | C7 | H23 | 109.240 | C6 | C4 | H16 | 109.272 | |
C6 | C4 | H17 | 109.272 | C6 | C8 | H24 | 110.678 | |
C6 | C8 | H25 | 110.673 | C6 | C8 | H26 | 110.673 | |
C7 | C5 | H14 | 95.970 | C7 | C5 | H15 | 95.970 | |
C7 | C9 | H27 | 110.678 | C7 | C9 | H28 | 110.673 | |
C7 | C9 | H29 | 110.673 | C8 | C6 | H20 | 109.360 | |
C8 | C6 | H21 | 109.360 | C9 | C7 | H22 | 109.360 | |
C9 | C7 | H23 | 109.360 | H10 | C1 | H11 | 107.203 | |
H12 | C2 | H13 | 107.200 | H14 | C3 | H15 | 107.200 | |
H16 | C4 | H17 | 107.199 | H18 | C5 | H19 | 107.199 | |
H20 | C6 | H21 | 107.193 | H22 | C7 | H23 | 107.193 | |
H24 | C8 | H25 | 108.271 | H24 | C8 | H26 | 108.271 | |
H25 | C8 | H26 | 108.180 | H27 | C9 | H28 | 108.271 | |
H27 | C9 | H29 | 108.271 | H28 | C9 | H29 | 108.180 |