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 | -250.116159 |
Energy at 298.15K | -250.129921 |
Nuclear repulsion energy | 254.141750 |
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 | 3777 | 3400 | 0.11 | |||
2 | A | 3290 | 2963 | 186.76 | |||
3 | A | 3266 | 2941 | 13.59 | |||
4 | A | 3240 | 2917 | 35.12 | |||
5 | A | 3214 | 2894 | 78.06 | |||
6 | A | 3118 | 2808 | 93.57 | |||
7 | A | 1832 | 1650 | 55.01 | |||
8 | A | 1672 | 1506 | 3.65 | |||
9 | A | 1654 | 1489 | 7.20 | |||
10 | A | 1545 | 1391 | 30.29 | |||
11 | A | 1477 | 1330 | 0.05 | |||
12 | A | 1441 | 1297 | 0.25 | |||
13 | A | 1365 | 1229 | 5.19 | |||
14 | A | 1321 | 1189 | 1.51 | |||
15 | A | 1225 | 1103 | 18.89 | |||
16 | A | 1146 | 1032 | 1.00 | |||
17 | A | 1075 | 968 | 3.83 | |||
18 | A | 967 | 871 | 3.40 | |||
19 | A | 933 | 840 | 1.50 | |||
20 | A | 835 | 752 | 9.62 | |||
21 | A | 709 | 638 | 249.29 | |||
22 | A | 579 | 521 | 6.13 | |||
23 | A | 497 | 448 | 20.70 | |||
24 | A | 188 | 169 | 0.89 | |||
25 | A | 3897 | 3509 | 3.62 | |||
26 | A | 3273 | 2947 | 10.05 | |||
27 | A | 3250 | 2927 | 25.29 | |||
28 | A | 3219 | 2898 | 149.02 | |||
29 | A | 3206 | 2887 | 1.73 | |||
30 | A | 1652 | 1487 | 6.84 | |||
31 | A | 1643 | 1479 | 0.72 | |||
32 | A | 1530 | 1378 | 2.84 | |||
33 | A | 1481 | 1333 | 0.74 | |||
34 | A | 1449 | 1305 | 0.17 | |||
35 | A | 1393 | 1254 | 0.23 | |||
36 | A | 1329 | 1196 | 0.00 | |||
37 | A | 1317 | 1186 | 3.29 | |||
38 | A | 1121 | 1010 | 1.72 | |||
39 | A | 1083 | 975 | 0.12 | |||
40 | A | 1011 | 910 | 4.54 | |||
41 | A | 899 | 809 | 0.08 | |||
42 | A | 693 | 624 | 0.04 | |||
43 | A | 370 | 333 | 6.48 | |||
44 | A | 218 | 196 | 46.29 | |||
45 | A | 50 | 45 | 0.02 |
A | B | C |
---|---|---|
0.21198 | 0.09952 | 0.07415 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.023 | 1.899 | 0.000 |
C2 | 0.000 | 0.855 | 0.000 |
H3 | 1.010 | 1.273 | 0.000 |
H4 | -1.077 | 2.451 | 0.831 |
H5 | -1.077 | 2.451 | -0.831 |
C6 | 0.664 | -1.358 | 0.780 |
C7 | 0.664 | -1.358 | -0.780 |
C8 | -0.131 | -0.098 | -1.199 |
C9 | -0.131 | -0.098 | 1.199 |
H10 | 0.220 | -2.259 | -1.185 |
H11 | 0.220 | -2.259 | 1.185 |
H12 | 1.680 | -1.313 | 1.158 |
H13 | 1.680 | -1.313 | -1.158 |
H14 | -1.181 | -0.329 | -1.334 |
H15 | -1.181 | -0.329 | 1.334 |
H16 | 0.233 | 0.335 | -2.125 |
H17 | 0.233 | 0.335 | 2.125 |
N1 | C2 | H3 | H4 | H5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4618 | 2.1267 | 0.9989 | 0.9989 | 3.7499 | 3.7499 | 2.4942 | 2.4942 | 4.4983 | 4.4983 | 4.3545 | 4.3545 | 2.6020 | 2.6020 | 2.9216 | 2.9216 | C2 | 1.4618 | 1.0931 | 2.0974 | 2.0974 | 2.4381 | 2.4381 | 1.5370 | 1.5370 | 3.3382 | 3.3382 | 2.9767 | 2.9767 | 2.1392 | 2.1392 | 2.1995 | 2.1995 | H3 | 2.1267 | 1.0931 | 2.5366 | 2.5366 | 2.7656 | 2.7656 | 2.1492 | 2.1492 | 3.8078 | 3.8078 | 2.9116 | 2.9116 | 3.0246 | 3.0246 | 2.4489 | 2.4489 | H4 | 0.9989 | 2.0974 | 2.5366 | 1.6619 | 4.1882 | 4.4871 | 3.3930 | 2.7435 | 5.2844 | 4.8976 | 4.6771 | 5.0719 | 3.5250 | 2.8272 | 3.8636 | 2.8046 | H5 | 0.9989 | 2.0974 | 2.5366 | 1.6619 | 4.4871 | 4.1882 | 2.7435 | 3.3930 | 4.8976 | 5.2844 | 5.0719 | 4.6771 | 2.8272 | 3.5250 | 2.8046 | 3.8636 | C6 | 3.7499 | 2.4381 | 2.7656 | 4.1882 | 4.4871 | 1.5608 | 2.4777 | 1.5477 | 2.2071 | 1.0829 | 1.0840 | 2.1885 | 2.9888 | 2.1842 | 3.3899 | 2.2043 | C7 | 3.7499 | 2.4381 | 2.7656 | 4.4871 | 4.1882 | 1.5608 | 1.5477 | 2.4777 | 1.0829 | 2.2071 | 2.1885 | 1.0840 | 2.1842 | 2.9888 | 2.2043 | 3.3899 | C8 | 2.4942 | 1.5370 | 2.1492 | 3.3930 | 2.7435 | 2.4777 | 1.5477 | 2.3985 | 2.1891 | 3.2366 | 3.2112 | 2.1811 | 1.0840 | 2.7517 | 1.0845 | 3.3716 | C9 | 2.4942 | 1.5370 | 2.1492 | 2.7435 | 3.3930 | 1.5477 | 2.4777 | 2.3985 | 3.2366 | 2.1891 | 2.1811 | 3.2112 | 2.7517 | 1.0840 | 3.3716 | 1.0845 | H10 | 4.4983 | 3.3382 | 3.8078 | 5.2844 | 4.8976 | 2.2071 | 1.0829 | 2.1891 | 3.2366 | 2.3697 | 2.9177 | 1.7392 | 2.3891 | 3.4681 | 2.7588 | 4.2048 | H11 | 4.4983 | 3.3382 | 3.8078 | 4.8976 | 5.2844 | 1.0829 | 2.2071 | 3.2366 | 2.1891 | 2.3697 | 1.7392 | 2.9177 | 3.4681 | 2.3891 | 4.2048 | 2.7588 | H12 | 4.3545 | 2.9767 | 2.9116 | 4.6771 | 5.0719 | 1.0840 | 2.1885 | 3.2112 | 2.1811 | 2.9177 | 1.7392 | 2.3160 | 3.9193 | 3.0305 | 3.9479 | 2.3968 | H13 | 4.3545 | 2.9767 | 2.9116 | 5.0719 | 4.6771 | 2.1885 | 1.0840 | 2.1811 | 3.2112 | 1.7392 | 2.9177 | 2.3160 | 3.0305 | 3.9193 | 2.3968 | 3.9479 | H14 | 2.6020 | 2.1392 | 3.0246 | 3.5250 | 2.8272 | 2.9888 | 2.1842 | 1.0840 | 2.7517 | 2.3891 | 3.4681 | 3.9193 | 3.0305 | 2.6670 | 1.7515 | 3.7948 | H15 | 2.6020 | 2.1392 | 3.0246 | 2.8272 | 3.5250 | 2.1842 | 2.9888 | 2.7517 | 1.0840 | 3.4681 | 2.3891 | 3.0305 | 3.9193 | 2.6670 | 3.7948 | 1.7515 | H16 | 2.9216 | 2.1995 | 2.4489 | 3.8636 | 2.8046 | 3.3899 | 2.2043 | 1.0845 | 3.3716 | 2.7588 | 4.2048 | 3.9479 | 2.3968 | 1.7515 | 3.7948 | 4.2492 | H17 | 2.9216 | 2.1995 | 2.4489 | 2.8046 | 3.8636 | 2.2043 | 3.3899 | 3.3716 | 1.0845 | 4.2048 | 2.7588 | 2.3968 | 3.9479 | 3.7948 | 1.7515 | 4.2492 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H3 | 111.883 | N1 | C2 | C8 | 112.531 | |
N1 | C2 | C9 | 112.531 | C2 | N1 | H4 | 115.662 | |
C2 | N1 | H5 | 115.662 | C2 | C8 | C7 | 104.442 | |
C2 | C8 | H14 | 108.160 | C2 | C8 | H16 | 112.937 | |
C2 | C9 | C6 | 104.442 | C2 | C9 | H15 | 108.160 | |
C2 | C9 | H17 | 112.937 | H3 | C2 | C8 | 108.417 | |
H3 | C2 | C9 | 108.417 | H4 | N1 | H5 | 112.588 | |
C6 | C7 | C8 | 105.702 | C6 | C7 | H10 | 111.931 | |
C6 | C7 | H13 | 110.386 | C6 | C9 | H15 | 110.956 | |
C6 | C9 | H17 | 112.551 | C7 | C6 | C9 | 105.702 | |
C7 | C6 | H11 | 111.931 | C7 | C6 | H12 | 110.386 | |
C7 | C8 | H14 | 110.956 | C7 | C8 | H16 | 112.551 | |
C8 | C2 | C9 | 102.565 | C8 | C7 | H10 | 111.417 | |
C8 | C7 | H13 | 110.710 | C9 | C6 | H11 | 111.417 | |
C9 | C6 | H12 | 110.710 | H10 | C7 | H13 | 106.761 | |
H11 | C6 | H12 | 106.761 | H14 | C8 | H16 | 107.740 | |
H15 | C9 | H17 | 107.740 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.790 | |||
2 | C | 0.075 | |||
3 | H | 0.147 | |||
4 | H | 0.301 | |||
5 | H | 0.301 | |||
6 | C | -0.360 | |||
7 | C | -0.360 | |||
8 | C | -0.370 | |||
9 | C | -0.370 | |||
10 | H | 0.174 | |||
11 | H | 0.174 | |||
12 | H | 0.177 | |||
13 | H | 0.177 | |||
14 | H | 0.178 | |||
15 | H | 0.178 | |||
16 | H | 0.183 | |||
17 | H | 0.183 |
x | y | z | Total | |
---|---|---|---|---|
1.011 | 0.650 | 0.000 | 1.202 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.341 | -0.794 | 0.000 |
y | -0.794 | 8.360 | 0.000 |
z | 0.000 | 0.000 | 8.219 |
<r2> | 172.632 |
---|---|
(<r2>)1/2 | 13.139 |