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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -572.652926 |
Energy at 298.15K | -572.664513 |
HF Energy | -572.652926 |
Nuclear repulsion energy | 752.407566 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3225 | 3225 | 0.00 | |||
2 | Ag | 3212 | 3212 | 0.00 | |||
3 | Ag | 3202 | 3202 | 0.00 | |||
4 | Ag | 3195 | 3195 | 0.00 | |||
5 | Ag | 3186 | 3186 | 0.00 | |||
6 | Ag | 1703 | 1703 | 0.00 | |||
7 | Ag | 1678 | 1678 | 0.00 | |||
8 | Ag | 1641 | 1641 | 0.00 | |||
9 | Ag | 1528 | 1528 | 0.00 | |||
10 | Ag | 1502 | 1502 | 0.00 | |||
11 | Ag | 1357 | 1357 | 0.00 | |||
12 | Ag | 1341 | 1341 | 0.00 | |||
13 | Ag | 1224 | 1224 | 0.00 | |||
14 | Ag | 1181 | 1181 | 0.00 | |||
15 | Ag | 1177 | 1177 | 0.00 | |||
16 | Ag | 1105 | 1105 | 0.00 | |||
17 | Ag | 1058 | 1058 | 0.00 | |||
18 | Ag | 1023 | 1023 | 0.00 | |||
19 | Ag | 952 | 952 | 0.00 | |||
20 | Ag | 685 | 685 | 0.00 | |||
21 | Ag | 625 | 625 | 0.00 | |||
22 | Ag | 309 | 309 | 0.00 | |||
23 | Ag | 229 | 229 | 0.00 | |||
24 | Au | 1035 | 1035 | 0.75 | |||
25 | Au | 1018 | 1018 | 0.07 | |||
26 | Au | 975 | 975 | 9.55 | |||
27 | Au | 877 | 877 | 0.09 | |||
28 | Au | 811 | 811 | 72.08 | |||
29 | Au | 713 | 713 | 91.41 | |||
30 | Au | 565 | 565 | 17.77 | |||
31 | Au | 420 | 420 | 0.01 | |||
32 | Au | 313 | 313 | 0.55 | |||
33 | Au | 69 | 69 | 1.46 | |||
34 | Au | 32 | 32 | 0.01 | |||
35 | Bg | 1035 | 1035 | 0.00 | |||
36 | Bg | 1019 | 1019 | 0.00 | |||
37 | Bg | 970 | 970 | 0.00 | |||
38 | Bg | 879 | 879 | 0.00 | |||
39 | Bg | 791 | 791 | 0.00 | |||
40 | Bg | 708 | 708 | 0.00 | |||
41 | Bg | 495 | 495 | 0.00 | |||
42 | Bg | 423 | 423 | 0.00 | |||
43 | Bg | 263 | 263 | 0.00 | |||
44 | Bg | 102 | 102 | 0.00 | |||
45 | Bu | 3225 | 3225 | 7.00 | |||
46 | Bu | 3211 | 3211 | 22.12 | |||
47 | Bu | 3202 | 3202 | 15.52 | |||
48 | Bu | 3195 | 3195 | 5.55 | |||
49 | Bu | 3186 | 3186 | 1.00 | |||
50 | Bu | 1685 | 1685 | 0.59 | |||
51 | Bu | 1670 | 1670 | 4.49 | |||
52 | Bu | 1538 | 1538 | 20.46 | |||
53 | Bu | 1500 | 1500 | 15.24 | |||
54 | Bu | 1355 | 1355 | 8.48 | |||
55 | Bu | 1334 | 1334 | 2.58 | |||
56 | Bu | 1274 | 1274 | 15.29 | |||
57 | Bu | 1182 | 1182 | 4.72 | |||
58 | Bu | 1177 | 1177 | 18.31 | |||
59 | Bu | 1109 | 1109 | 15.22 | |||
60 | Bu | 1057 | 1057 | 14.67 | |||
61 | Bu | 1021 | 1021 | 3.91 | |||
62 | Bu | 848 | 848 | 0.60 | |||
63 | Bu | 632 | 632 | 0.52 | |||
64 | Bu | 548 | 548 | 3.47 | |||
65 | Bu | 533 | 533 | 22.61 | |||
66 | Bu | 85 | 85 | 1.74 |
A | B | C |
---|---|---|
0.09192 | 0.00981 | 0.00887 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.008 | 0.620 | 0.000 |
N2 | 0.008 | -0.620 | 0.000 |
C3 | 1.279 | 1.232 | 0.000 |
C4 | -1.279 | -1.232 | 0.000 |
C5 | 1.281 | 2.623 | 0.000 |
C6 | -1.281 | -2.623 | 0.000 |
C7 | 2.485 | 0.525 | 0.000 |
C8 | -2.485 | -0.525 | 0.000 |
C9 | 2.485 | 3.318 | 0.000 |
C10 | -2.485 | -3.318 | 0.000 |
C11 | 3.681 | 1.223 | 0.000 |
C12 | -3.681 | -1.223 | 0.000 |
C13 | 3.685 | 2.618 | 0.000 |
C14 | -3.685 | -2.618 | 0.000 |
H15 | 0.327 | 3.138 | 0.000 |
H16 | -0.327 | -3.138 | 0.000 |
H17 | 2.459 | -0.556 | 0.000 |
H18 | -2.459 | 0.556 | 0.000 |
H19 | 2.485 | 4.401 | 0.000 |
H20 | -2.485 | -4.401 | 0.000 |
H21 | 4.619 | 0.680 | 0.000 |
H22 | -4.619 | -0.680 | 0.000 |
H23 | 4.626 | 3.156 | 0.000 |
H24 | -4.626 | -3.156 | 0.000 |
N1 | N2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2401 | 1.4249 | 2.2462 | 2.3820 | 3.4843 | 2.4940 | 2.7287 | 3.6727 | 4.6519 | 3.7380 | 4.1100 | 4.1986 | 4.8997 | 2.5398 | 3.7712 | 2.7324 | 2.4518 | 4.5285 | 5.5986 | 4.6274 | 4.7915 | 5.2818 | 5.9650 | N2 | 1.2401 | 2.2462 | 1.4249 | 3.4843 | 2.3820 | 2.7287 | 2.4940 | 4.6519 | 3.6727 | 4.1100 | 3.7380 | 4.8997 | 4.1986 | 3.7712 | 2.5398 | 2.4518 | 2.7324 | 5.5986 | 4.5285 | 4.7915 | 4.6274 | 5.9650 | 5.2818 | C3 | 1.4249 | 2.2462 | 3.5516 | 1.3919 | 4.6276 | 1.3970 | 4.1536 | 2.4092 | 5.9044 | 2.4020 | 5.5347 | 2.7766 | 6.2820 | 2.1306 | 4.6552 | 2.1416 | 3.7985 | 3.3908 | 6.7744 | 3.3852 | 6.2009 | 3.8601 | 7.3564 | C4 | 2.2462 | 1.4249 | 3.5516 | 4.6276 | 1.3919 | 4.1536 | 1.3970 | 5.9044 | 2.4092 | 5.5347 | 2.4020 | 6.2820 | 2.7766 | 4.6552 | 2.1306 | 3.7985 | 2.1416 | 6.7744 | 3.3908 | 6.2009 | 3.3852 | 7.3564 | 3.8601 | C5 | 2.3820 | 3.4843 | 1.3919 | 4.6276 | 5.8387 | 2.4191 | 4.9082 | 1.3896 | 7.0338 | 2.7793 | 6.2782 | 2.4043 | 7.2202 | 1.0833 | 5.9812 | 3.3907 | 4.2728 | 2.1468 | 7.9699 | 3.8628 | 6.7622 | 3.3869 | 8.2634 | C6 | 3.4843 | 2.3820 | 4.6276 | 1.3919 | 5.8387 | 4.9082 | 2.4191 | 7.0338 | 1.3896 | 6.2782 | 2.7793 | 7.2202 | 2.4043 | 5.9812 | 1.0833 | 4.2728 | 3.3907 | 7.9699 | 2.1468 | 6.7622 | 3.8628 | 8.2634 | 3.3869 | C7 | 2.4940 | 2.7287 | 1.3970 | 4.1536 | 2.4191 | 4.9082 | 5.0788 | 2.7926 | 6.2816 | 1.3853 | 6.4089 | 2.4127 | 6.9241 | 3.3880 | 4.6176 | 1.0816 | 4.9433 | 3.8757 | 6.9971 | 2.1405 | 7.2055 | 3.3918 | 8.0064 | C8 | 2.7287 | 2.4940 | 4.1536 | 1.3970 | 4.9082 | 2.4191 | 5.0788 | 6.2816 | 2.7926 | 6.4089 | 1.3853 | 6.9241 | 2.4127 | 4.6176 | 3.3880 | 4.9433 | 1.0816 | 6.9971 | 3.8757 | 7.2055 | 2.1405 | 8.0064 | 3.3918 | C9 | 3.6727 | 4.6519 | 2.4092 | 5.9044 | 1.3896 | 7.0338 | 2.7926 | 6.2816 | 8.2897 | 2.4128 | 7.6573 | 1.3897 | 8.5612 | 2.1647 | 7.0411 | 3.8740 | 5.6622 | 1.0830 | 9.1798 | 3.3930 | 8.1517 | 2.1473 | 9.6155 | C10 | 4.6519 | 3.6727 | 5.9044 | 2.4092 | 7.0338 | 1.3896 | 6.2816 | 2.7926 | 8.2897 | 7.6573 | 2.4128 | 8.5612 | 1.3897 | 7.0411 | 2.1647 | 5.6622 | 3.8740 | 9.1798 | 1.0830 | 8.1517 | 3.3930 | 9.6155 | 2.1473 | C11 | 3.7380 | 4.1100 | 2.4020 | 5.5347 | 2.7793 | 6.2782 | 1.3853 | 6.4089 | 2.4128 | 7.6573 | 7.7583 | 1.3951 | 8.3076 | 3.8622 | 5.9230 | 2.1587 | 6.1761 | 3.3958 | 8.3455 | 1.0834 | 8.5161 | 2.1513 | 9.3903 | C12 | 4.1100 | 3.7380 | 5.5347 | 2.4020 | 6.2782 | 2.7793 | 6.4089 | 1.3853 | 7.6573 | 2.4128 | 7.7583 | 8.3076 | 1.3951 | 5.9230 | 3.8622 | 6.1761 | 2.1587 | 8.3455 | 3.3958 | 8.5161 | 1.0834 | 9.3903 | 2.1513 | C13 | 4.1986 | 4.8997 | 2.7766 | 6.2820 | 2.4043 | 7.2202 | 2.4127 | 6.9241 | 1.3897 | 8.5612 | 1.3951 | 8.3076 | 9.0407 | 3.3978 | 7.0161 | 3.4028 | 6.4804 | 2.1493 | 9.3450 | 2.1509 | 8.9355 | 1.0834 | 10.1194 | C14 | 4.8997 | 4.1986 | 6.2820 | 2.7766 | 7.2202 | 2.4043 | 6.9241 | 2.4127 | 8.5612 | 1.3897 | 8.3076 | 1.3951 | 9.0407 | 7.0161 | 3.3978 | 6.4804 | 3.4028 | 9.3450 | 2.1493 | 8.9355 | 2.1509 | 10.1194 | 1.0834 | H15 | 2.5398 | 3.7712 | 2.1306 | 4.6552 | 1.0833 | 5.9812 | 3.3880 | 4.6176 | 2.1647 | 7.0411 | 3.8622 | 5.9230 | 3.3978 | 7.0161 | 6.3093 | 4.2646 | 3.7980 | 2.5001 | 8.0458 | 4.9456 | 6.2488 | 4.2984 | 8.0086 | H16 | 3.7712 | 2.5398 | 4.6552 | 2.1306 | 5.9812 | 1.0833 | 4.6176 | 3.3880 | 7.0411 | 2.1647 | 5.9230 | 3.8622 | 7.0161 | 3.3978 | 6.3093 | 3.7980 | 4.2646 | 8.0458 | 2.5001 | 6.2488 | 4.9456 | 8.0086 | 4.2984 | H17 | 2.7324 | 2.4518 | 2.1416 | 3.7985 | 3.3907 | 4.2728 | 1.0816 | 4.9433 | 3.8740 | 5.6622 | 2.1587 | 6.1761 | 3.4028 | 6.4804 | 4.2646 | 3.7980 | 5.0415 | 4.9570 | 6.2625 | 2.4896 | 7.0791 | 4.2982 | 7.5461 | H18 | 2.4518 | 2.7324 | 3.7985 | 2.1416 | 4.2728 | 3.3907 | 4.9433 | 1.0816 | 5.6622 | 3.8740 | 6.1761 | 2.1587 | 6.4804 | 3.4028 | 3.7980 | 4.2646 | 5.0415 | 6.2625 | 4.9570 | 7.0791 | 2.4896 | 7.5461 | 4.2982 | H19 | 4.5285 | 5.5986 | 3.3908 | 6.7744 | 2.1468 | 7.9699 | 3.8757 | 6.9971 | 1.0830 | 9.1798 | 3.3958 | 8.3455 | 2.1493 | 9.3450 | 2.5001 | 8.0458 | 4.9570 | 6.2625 | 10.1077 | 4.2891 | 8.7344 | 2.4765 | 10.3759 | H20 | 5.5986 | 4.5285 | 6.7744 | 3.3908 | 7.9699 | 2.1468 | 6.9971 | 3.8757 | 9.1798 | 1.0830 | 8.3455 | 3.3958 | 9.3450 | 2.1493 | 8.0458 | 2.5001 | 6.2625 | 4.9570 | 10.1077 | 8.7344 | 4.2891 | 10.3759 | 2.4765 | H21 | 4.6274 | 4.7915 | 3.3852 | 6.2009 | 3.8628 | 6.7622 | 2.1405 | 7.2055 | 3.3930 | 8.1517 | 1.0834 | 8.5161 | 2.1509 | 8.9355 | 4.9456 | 6.2488 | 2.4896 | 7.0791 | 4.2891 | 8.7344 | 9.3384 | 2.4752 | 10.0093 | H22 | 4.7915 | 4.6274 | 6.2009 | 3.3852 | 6.7622 | 3.8628 | 7.2055 | 2.1405 | 8.1517 | 3.3930 | 8.5161 | 1.0834 | 8.9355 | 2.1509 | 6.2488 | 4.9456 | 7.0791 | 2.4896 | 8.7344 | 4.2891 | 9.3384 | 10.0093 | 2.4752 | H23 | 5.2818 | 5.9650 | 3.8601 | 7.3564 | 3.3869 | 8.2634 | 3.3918 | 8.0064 | 2.1473 | 9.6155 | 2.1513 | 9.3903 | 1.0834 | 10.1194 | 4.2984 | 8.0086 | 4.2982 | 7.5461 | 2.4765 | 10.3759 | 2.4752 | 10.0093 | 11.1991 | H24 | 5.9650 | 5.2818 | 7.3564 | 3.8601 | 8.2634 | 3.3869 | 8.0064 | 3.3918 | 9.6155 | 2.1473 | 9.3903 | 2.1513 | 10.1194 | 1.0834 | 8.0086 | 4.2984 | 7.5461 | 4.2982 | 10.3759 | 2.4765 | 10.0093 | 2.4752 | 11.1991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 114.707 | N1 | C3 | C5 | 115.474 | |
N1 | C3 | C7 | 124.207 | N2 | N1 | C3 | 114.707 | |
N2 | C4 | C6 | 115.474 | N2 | C4 | C8 | 124.207 | |
C3 | C5 | C9 | 120.037 | C3 | C5 | H15 | 118.279 | |
C3 | C7 | C11 | 119.384 | C3 | C7 | H17 | 119.005 | |
C4 | C6 | C10 | 120.037 | C4 | C6 | H16 | 118.279 | |
C4 | C8 | C12 | 119.384 | C4 | C8 | H18 | 119.005 | |
C5 | C3 | C7 | 120.319 | C5 | C9 | C13 | 119.785 | |
C5 | C9 | H19 | 120.000 | C6 | C4 | C8 | 120.319 | |
C6 | C10 | C14 | 119.785 | C6 | C10 | H20 | 120.000 | |
C7 | C11 | C13 | 120.393 | C7 | C11 | H21 | 119.728 | |
C8 | C12 | C14 | 120.393 | C8 | C12 | H22 | 119.728 | |
C9 | C5 | H15 | 121.684 | C9 | C13 | C11 | 120.083 | |
C9 | C13 | H23 | 119.998 | C10 | C6 | H16 | 121.684 | |
C10 | C14 | C12 | 120.083 | C10 | C14 | H24 | 119.998 | |
C11 | C7 | H17 | 121.612 | C11 | C13 | H23 | 119.919 | |
C12 | C8 | H18 | 121.612 | C12 | C14 | H24 | 119.919 | |
C13 | C9 | H19 | 120.215 | C13 | C11 | H21 | 119.880 | |
C14 | C10 | H20 | 120.215 | C14 | C12 | H22 | 119.880 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.221 | |||
2 | N | -0.221 | |||
3 | C | 0.022 | |||
4 | C | 0.022 | |||
5 | C | -0.074 | |||
6 | C | -0.074 | |||
7 | C | -0.027 | |||
8 | C | -0.027 | |||
9 | C | -0.131 | |||
10 | C | -0.131 | |||
11 | C | -0.135 | |||
12 | C | -0.135 | |||
13 | C | -0.112 | |||
14 | C | -0.112 | |||
15 | H | 0.137 | |||
16 | H | 0.137 | |||
17 | H | 0.146 | |||
18 | H | 0.146 | |||
19 | H | 0.131 | |||
20 | H | 0.131 | |||
21 | H | 0.132 | |||
22 | H | 0.132 | |||
23 | H | 0.131 | |||
24 | H | 0.131 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 31.844 | 8.962 | 0.000 |
y | 8.962 | 28.674 | 0.000 |
z | 0.000 | 0.000 | 8.628 |
<r2> | 1091.247 |
---|---|
(<r2>)1/2 | 33.034 |