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 | -251.735577 |
Energy at 298.15K | |
HF Energy | -251.735577 |
Nuclear repulsion energy |
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' | 3370 | 3304 | 8.47 | |||
2 | A' | 3064 | 3004 | 104.57 | |||
3 | A' | 3040 | 2981 | 17.45 | |||
4 | A' | 3012 | 2953 | 42.23 | |||
5 | A' | 2996 | 2937 | 41.27 | |||
6 | A' | 2851 | 2796 | 87.34 | |||
7 | A' | 1669 | 1636 | 22.16 | |||
8 | A' | 1523 | 1493 | 1.26 | |||
9 | A' | 1501 | 1472 | 2.77 | |||
10 | A' | 1395 | 1368 | 19.13 | |||
11 | A' | 1323 | 1297 | 1.92 | |||
12 | A' | 1300 | 1275 | 0.69 | |||
13 | A' | 1231 | 1207 | 1.89 | |||
14 | A' | 1188 | 1165 | 2.09 | |||
15 | A' | 1097 | 1076 | 7.24 | |||
16 | A' | 1034 | 1014 | 0.07 | |||
17 | A' | 983 | 963 | 20.14 | |||
18 | A' | 904 | 886 | 77.06 | |||
19 | A' | 878 | 860 | 23.45 | |||
20 | A' | 859 | 842 | 16.51 | |||
21 | A' | 755 | 741 | 1.20 | |||
22 | A' | 530 | 519 | 2.67 | |||
23 | A' | 462 | 453 | 10.66 | |||
24 | A' | 180 | 177 | 1.14 | |||
25 | A" | 3460 | 3392 | 2.04 | |||
26 | A" | 3046 | 2987 | 8.37 | |||
27 | A" | 3032 | 2972 | 47.20 | |||
28 | A" | 2998 | 2940 | 36.71 | |||
29 | A" | 2992 | 2933 | 36.92 | |||
30 | A" | 1496 | 1466 | 0.83 | |||
31 | A" | 1486 | 1457 | 0.04 | |||
32 | A" | 1383 | 1356 | 3.24 | |||
33 | A" | 1320 | 1294 | 0.02 | |||
34 | A" | 1288 | 1263 | 0.33 | |||
35 | A" | 1272 | 1247 | 1.50 | |||
36 | A" | 1215 | 1191 | 0.00 | |||
37 | A" | 1186 | 1163 | 0.50 | |||
38 | A" | 1026 | 1006 | 0.01 | |||
39 | A" | 972 | 953 | 0.05 | |||
40 | A" | 935 | 916 | 2.66 | |||
41 | A" | 812 | 796 | 0.00 | |||
42 | A" | 623 | 610 | 0.05 | |||
43 | A" | 349 | 342 | 12.37 | |||
44 | A" | 245 | 240 | 34.53 | |||
45 | A" | 25i | 25i | 0.09 |
A | B | C |
---|---|---|
0.21068 | 0.09924 | 0.07415 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.147 | 2.158 | 0.000 |
C2 | 0.457 | 0.721 | 0.000 |
H3 | 1.549 | 0.506 | 0.000 |
H4 | 0.593 | 2.592 | 0.813 |
H5 | 0.593 | 2.592 | -0.813 |
C6 | -0.174 | -1.500 | 0.782 |
C7 | -0.174 | -1.500 | -0.782 |
C8 | -0.174 | -0.010 | -1.197 |
C9 | -0.174 | -0.010 | 1.197 |
H10 | -1.039 | -2.036 | -1.199 |
H11 | -1.039 | -2.036 | 1.199 |
H12 | 0.725 | -2.007 | 1.163 |
H13 | 0.725 | -2.007 | -1.163 |
H14 | -1.203 | 0.368 | -1.312 |
H15 | -1.203 | 0.368 | 1.312 |
H16 | 0.355 | 0.174 | -2.144 |
H17 | 0.355 | 0.174 | 2.144 |
N1 | C2 | H3 | H4 | H5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4700 | 2.1671 | 1.0239 | 1.0239 | 3.7547 | 3.7547 | 2.4970 | 2.4970 | 4.5201 | 4.5201 | 4.3628 | 4.3628 | 2.5972 | 2.5972 | 2.9286 | 2.9286 | C2 | 1.4700 | 1.1131 | 2.0444 | 2.0444 | 2.4383 | 2.4383 | 1.5381 | 1.5381 | 3.3579 | 3.3579 | 2.9778 | 2.9778 | 2.1446 | 2.1446 | 2.2151 | 2.2151 | H3 | 2.1671 | 1.1131 | 2.4348 | 2.4348 | 2.7581 | 2.7581 | 2.1608 | 2.1608 | 3.8202 | 3.8202 | 2.8891 | 2.8891 | 3.0515 | 3.0515 | 2.4763 | 2.4763 | H4 | 1.0239 | 2.0444 | 2.4348 | 1.6267 | 4.1635 | 4.4587 | 3.3761 | 2.7393 | 5.3033 | 4.9220 | 4.6140 | 5.0073 | 3.5614 | 2.9012 | 3.8274 | 2.7701 | H5 | 1.0239 | 2.0444 | 2.4348 | 1.6267 | 4.4587 | 4.1635 | 2.7393 | 3.3761 | 4.9220 | 5.3033 | 5.0073 | 4.6140 | 2.9012 | 3.5614 | 2.7701 | 3.8274 | C6 | 3.7547 | 2.4383 | 2.7581 | 4.1635 | 4.4587 | 1.5642 | 2.4777 | 1.5473 | 2.2264 | 1.0988 | 1.1001 | 2.2021 | 2.9885 | 2.1973 | 3.4126 | 2.2223 | C7 | 3.7547 | 2.4383 | 2.7581 | 4.4587 | 4.1635 | 1.5642 | 1.5473 | 2.4777 | 1.0988 | 2.2264 | 2.2021 | 1.1001 | 2.1973 | 2.9885 | 2.2223 | 3.4126 | C8 | 2.4970 | 1.5381 | 2.1608 | 3.3761 | 2.7393 | 2.4777 | 1.5473 | 2.3940 | 2.2029 | 3.2544 | 3.2199 | 2.1906 | 1.1014 | 2.7373 | 1.1006 | 3.3877 | C9 | 2.4970 | 1.5381 | 2.1608 | 2.7393 | 3.3761 | 1.5473 | 2.4777 | 2.3940 | 3.2544 | 2.2029 | 2.1906 | 3.2199 | 2.7373 | 1.1014 | 3.3877 | 1.1006 | H10 | 4.5201 | 3.3579 | 3.8202 | 5.3033 | 4.9220 | 2.2264 | 1.0988 | 2.2029 | 3.2544 | 2.3971 | 2.9475 | 1.7640 | 2.4121 | 3.4793 | 2.7787 | 4.2426 | H11 | 4.5201 | 3.3579 | 3.8202 | 4.9220 | 5.3033 | 1.0988 | 2.2264 | 3.2544 | 2.2029 | 2.3971 | 1.7640 | 2.9475 | 3.4793 | 2.4121 | 4.2426 | 2.7787 | H12 | 4.3628 | 2.9778 | 2.8891 | 4.6140 | 5.0073 | 1.1001 | 2.2021 | 3.2199 | 2.1906 | 2.9475 | 1.7640 | 2.3263 | 3.9343 | 3.0621 | 3.9787 | 2.4197 | H13 | 4.3628 | 2.9778 | 2.8891 | 5.0073 | 4.6140 | 2.2021 | 1.1001 | 2.1906 | 3.2199 | 1.7640 | 2.9475 | 2.3263 | 3.0621 | 3.9343 | 2.4197 | 3.9787 | H14 | 2.5972 | 2.1446 | 3.0515 | 3.5614 | 2.9012 | 2.9885 | 2.1973 | 1.1014 | 2.7373 | 2.4121 | 3.4793 | 3.9343 | 3.0621 | 2.6230 | 1.7772 | 3.7955 | H15 | 2.5972 | 2.1446 | 3.0515 | 2.9012 | 3.5614 | 2.1973 | 2.9885 | 2.7373 | 1.1014 | 3.4793 | 2.4121 | 3.0621 | 3.9343 | 2.6230 | 3.7955 | 1.7772 | H16 | 2.9286 | 2.2151 | 2.4763 | 3.8274 | 2.7701 | 3.4126 | 2.2223 | 1.1006 | 3.3877 | 2.7787 | 4.2426 | 3.9787 | 2.4197 | 1.7772 | 3.7955 | 4.2880 | H17 | 2.9286 | 2.2151 | 2.4763 | 2.7701 | 3.8274 | 2.2223 | 3.4126 | 3.3877 | 1.1006 | 4.2426 | 2.7787 | 2.4197 | 3.9787 | 3.7955 | 1.7772 | 4.2880 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H3 | 113.175 | N1 | C2 | C8 | 112.405 | |
N1 | C2 | C9 | 112.405 | C2 | N1 | H4 | 109.225 | |
C2 | N1 | H5 | 109.225 | C2 | C8 | C7 | 104.463 | |
C2 | C8 | H14 | 107.424 | C2 | C8 | H16 | 113.295 | |
C2 | C9 | C6 | 104.463 | C2 | C9 | H15 | 107.424 | |
C2 | C9 | H17 | 113.295 | H3 | C2 | C8 | 107.990 | |
H3 | C2 | C9 | 107.990 | H4 | N1 | H5 | 105.409 | |
C6 | C7 | C8 | 105.549 | C6 | C7 | H10 | 112.362 | |
C6 | C7 | H13 | 110.287 | C6 | C9 | H15 | 110.943 | |
C6 | C9 | H17 | 113.113 | C7 | C6 | C9 | 105.549 | |
C7 | C6 | H11 | 112.362 | C7 | C6 | H12 | 110.287 | |
C7 | C8 | H14 | 110.943 | C7 | C8 | H16 | 113.113 | |
C8 | C2 | C9 | 102.191 | C8 | C7 | H10 | 111.706 | |
C8 | C7 | H13 | 110.457 | C9 | C6 | H11 | 111.706 | |
C9 | C6 | H12 | 110.457 | H10 | C7 | H13 | 106.543 | |
H11 | C6 | H12 | 106.543 | H14 | C8 | H16 | 107.501 | |
H15 | C9 | H17 | 107.501 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.709 | |||
2 | C | 0.016 | |||
3 | H | 0.105 | |||
4 | H | 0.291 | |||
5 | H | 0.291 | |||
6 | C | -0.283 | |||
7 | C | -0.283 | |||
8 | C | -0.276 | |||
9 | C | -0.276 | |||
10 | H | 0.142 | |||
11 | H | 0.142 | |||
12 | H | 0.139 | |||
13 | H | 0.139 | |||
14 | H | 0.151 | |||
15 | H | 0.151 | |||
16 | H | 0.130 | |||
17 | H | 0.130 |
x | y | z | Total | |
---|---|---|---|---|
1.321 | -0.006 | 0.000 | 1.321 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.704 | 0.305 | 0.000 |
y | 0.305 | 9.591 | 0.000 |
z | 0.000 | 0.000 | 8.841 |
<r2> | 172.541 |
---|---|
(<r2>)1/2 | 13.135 |