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 | -306.988741 |
Energy at 298.15K | |
HF Energy | -305.981438 |
Nuclear repulsion energy | 244.600837 |
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' | 3229 | 3020 | 7.32 | |||
2 | A' | 3181 | 2975 | 25.08 | |||
3 | A' | 3118 | 2916 | 17.23 | |||
4 | A' | 3115 | 2913 | 1.55 | |||
5 | A' | 3100 | 2899 | 15.83 | |||
6 | A' | 1888 | 1765 | 278.30 | |||
7 | A' | 1561 | 1459 | 5.30 | |||
8 | A' | 1533 | 1433 | 2.92 | |||
9 | A' | 1509 | 1411 | 10.98 | |||
10 | A' | 1480 | 1384 | 2.90 | |||
11 | A' | 1447 | 1353 | 73.85 | |||
12 | A' | 1433 | 1340 | 14.59 | |||
13 | A' | 1330 | 1243 | 449.87 | |||
14 | A' | 1177 | 1101 | 22.29 | |||
15 | A' | 1131 | 1057 | 70.33 | |||
16 | A' | 1045 | 977 | 8.59 | |||
17 | A' | 979 | 916 | 5.82 | |||
18 | A' | 903 | 844 | 12.11 | |||
19 | A' | 663 | 620 | 8.82 | |||
20 | A' | 443 | 414 | 0.85 | |||
21 | A' | 385 | 360 | 8.83 | |||
22 | A' | 202 | 189 | 5.13 | |||
23 | A" | 3191 | 2984 | 41.09 | |||
24 | A" | 3190 | 2983 | 3.70 | |||
25 | A" | 3160 | 2956 | 6.37 | |||
26 | A" | 1512 | 1414 | 5.72 | |||
27 | A" | 1501 | 1404 | 7.83 | |||
28 | A" | 1332 | 1245 | 1.60 | |||
29 | A" | 1217 | 1139 | 3.90 | |||
30 | A" | 1090 | 1019 | 3.85 | |||
31 | A" | 835 | 781 | 0.02 | |||
32 | A" | 604 | 565 | 7.44 | |||
33 | A" | 264 | 247 | 1.01 | |||
34 | A" | 148 | 138 | 4.93 | |||
35 | A" | 72 | 67 | 0.20 | |||
36 | A" | 43 | 40 | 0.67 |
A | B | C |
---|---|---|
0.28426 | 0.07027 | 0.05817 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.306 | 0.027 | 0.000 |
C2 | -0.903 | -0.517 | 0.000 |
O3 | 0.000 | 0.477 | 0.000 |
O4 | -0.606 | -1.679 | 0.000 |
C5 | 1.373 | 0.064 | 0.000 |
C6 | 2.223 | 1.316 | 0.000 |
H7 | -3.011 | -0.797 | 0.000 |
H8 | -2.457 | 0.650 | 0.880 |
H9 | -2.457 | 0.650 | -0.880 |
H10 | 1.561 | -0.549 | 0.881 |
H11 | 1.561 | -0.549 | -0.881 |
H12 | 3.278 | 1.040 | 0.000 |
H13 | 2.023 | 1.917 | -0.885 |
H14 | 2.023 | 1.917 | 0.885 |
C1 | C2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5047 | 2.3490 | 2.4081 | 3.6787 | 4.7086 | 1.0851 | 1.0890 | 1.0890 | 4.0075 | 4.0075 | 5.6746 | 4.8051 | 4.8051 | C2 | 1.5047 | 1.3428 | 1.1993 | 2.3489 | 3.6238 | 2.1268 | 2.1336 | 2.1336 | 2.6170 | 2.6170 | 4.4612 | 3.9074 | 3.9074 | O3 | 2.3490 | 1.3428 | 2.2397 | 1.4336 | 2.3763 | 3.2696 | 2.6155 | 2.6155 | 2.0654 | 2.0654 | 3.3260 | 2.6362 | 2.6362 | O4 | 2.4081 | 1.1993 | 2.2397 | 2.6378 | 4.1202 | 2.5614 | 3.1024 | 3.1024 | 2.5985 | 2.5985 | 4.7414 | 4.5420 | 4.5420 | C5 | 3.6787 | 2.3489 | 1.4336 | 2.6378 | 1.5127 | 4.4680 | 3.9731 | 3.9731 | 1.0898 | 1.0898 | 2.1401 | 2.1537 | 2.1537 | C6 | 4.7086 | 3.6238 | 2.3763 | 4.1202 | 1.5127 | 5.6448 | 4.8085 | 4.8085 | 2.1658 | 2.1658 | 1.0901 | 1.0891 | 1.0891 | H7 | 1.0851 | 2.1268 | 3.2696 | 2.5614 | 4.4680 | 5.6448 | 1.7824 | 1.7824 | 4.6631 | 4.6631 | 6.5519 | 5.7871 | 5.7871 | H8 | 1.0890 | 2.1336 | 2.6155 | 3.1024 | 3.9731 | 4.8085 | 1.7824 | 1.7605 | 4.1932 | 4.5480 | 5.8150 | 4.9788 | 4.6552 | H9 | 1.0890 | 2.1336 | 2.6155 | 3.1024 | 3.9731 | 4.8085 | 1.7824 | 1.7605 | 4.5480 | 4.1932 | 5.8150 | 4.6552 | 4.9788 | H10 | 4.0075 | 2.6170 | 2.0654 | 2.5985 | 1.0898 | 2.1658 | 4.6631 | 4.1932 | 4.5480 | 1.7619 | 2.4994 | 3.0683 | 2.5089 | H11 | 4.0075 | 2.6170 | 2.0654 | 2.5985 | 1.0898 | 2.1658 | 4.6631 | 4.5480 | 4.1932 | 1.7619 | 2.4994 | 2.5089 | 3.0683 | H12 | 5.6746 | 4.4612 | 3.3260 | 4.7414 | 2.1401 | 1.0901 | 6.5519 | 5.8150 | 5.8150 | 2.4994 | 2.4994 | 1.7691 | 1.7691 | H13 | 4.8051 | 3.9074 | 2.6362 | 4.5420 | 2.1537 | 1.0891 | 5.7871 | 4.9788 | 4.6552 | 3.0683 | 2.5089 | 1.7691 | 1.7706 | H14 | 4.8051 | 3.9074 | 2.6362 | 4.5420 | 2.1537 | 1.0891 | 5.7871 | 4.6552 | 4.9788 | 2.5089 | 3.0683 | 1.7691 | 1.7706 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 111.040 | C1 | C2 | O4 | 125.518 | |
C2 | C1 | H7 | 109.351 | C2 | C1 | H8 | 109.659 | |
C2 | C1 | H9 | 109.659 | C2 | O3 | C5 | 115.528 | |
O3 | C2 | O4 | 123.443 | O3 | C5 | C6 | 107.486 | |
O3 | C5 | H10 | 109.109 | O3 | C5 | H11 | 109.109 | |
C5 | C6 | H12 | 109.549 | C5 | C6 | H13 | 110.688 | |
C5 | C6 | H14 | 110.688 | C6 | C5 | H10 | 111.613 | |
C6 | C5 | H11 | 111.613 | H7 | C1 | H8 | 110.140 | |
H7 | C1 | H9 | 110.140 | H8 | C1 | H9 | 107.872 | |
H10 | C5 | H11 | 107.866 | H12 | C6 | H13 | 108.550 | |
H12 | C6 | H14 | 108.550 | H13 | C6 | H14 | 108.759 |