Jump to
S1C2
S1C3
Energy calculated at CCSD=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -208.898527 |
Energy at 298.15K | -208.904645 |
HF Energy | -208.041422 |
Nuclear repulsion energy | 120.015882 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ
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' |
3687 |
3496 |
34.62 |
|
|
|
2 |
A' |
3150 |
2987 |
15.48 |
|
|
|
3 |
A' |
3078 |
2918 |
49.19 |
|
|
|
4 |
A' |
3016 |
2859 |
68.35 |
|
|
|
5 |
A' |
1848 |
1752 |
503.46 |
|
|
|
6 |
A' |
1573 |
1491 |
17.57 |
|
|
|
7 |
A' |
1526 |
1447 |
9.95 |
|
|
|
8 |
A' |
1500 |
1422 |
8.99 |
|
|
|
9 |
A' |
1437 |
1362 |
12.46 |
|
|
|
10 |
A' |
1337 |
1267 |
129.18 |
|
|
|
11 |
A' |
1199 |
1137 |
28.07 |
|
|
|
12 |
A' |
1036 |
982 |
43.04 |
|
|
|
13 |
A' |
628 |
595 |
13.14 |
|
|
|
14 |
A' |
352 |
333 |
8.13 |
|
|
|
15 |
A" |
3122 |
2960 |
25.39 |
|
|
|
16 |
A" |
1522 |
1443 |
5.07 |
|
|
|
17 |
A" |
1181 |
1120 |
0.85 |
|
|
|
18 |
A" |
1089 |
1032 |
0.81 |
|
|
|
19 |
A" |
626 |
593 |
116.37 |
|
|
|
20 |
A" |
212 |
201 |
0.32 |
|
|
|
21 |
A" |
99 |
94 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16607.6 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 15745.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCSD=FULL/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.288 |
-0.747 |
0.000 |
O2 |
1.400 |
-1.216 |
0.000 |
N3 |
0.000 |
0.572 |
0.000 |
C4 |
-1.335 |
1.111 |
0.000 |
H5 |
-0.616 |
-1.367 |
0.000 |
H6 |
0.787 |
1.194 |
0.000 |
H7 |
-2.041 |
0.286 |
0.000 |
H8 |
-1.524 |
1.714 |
0.884 |
H9 |
-1.524 |
1.714 |
-0.884 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.2067 | 1.3502 | 2.4669 | 1.0965 | 2.0034 | 2.5477 | 3.1814 | 3.1814 |
O2 | 1.2067 | | 2.2711 | 3.5909 | 2.0214 | 2.4865 | 3.7542 | 4.2328 | 4.2328 | N3 | 1.3502 | 2.2711 | | 1.4397 | 2.0350 | 1.0026 | 2.0608 | 2.0993 | 2.0993 | C4 | 2.4669 | 3.5909 | 1.4397 | | 2.5803 | 2.1237 | 1.0853 | 1.0867 | 1.0867 | H5 | 1.0965 | 2.0214 | 2.0350 | 2.5803 | | 2.9199 | 2.1826 | 3.3320 | 3.3320 | H6 | 2.0034 | 2.4865 | 1.0026 | 2.1237 | 2.9199 | | 2.9697 | 2.5280 | 2.5280 | H7 | 2.5477 | 3.7542 | 2.0608 | 1.0853 | 2.1826 | 2.9697 | | 1.7574 | 1.7574 | H8 | 3.1814 | 4.2328 | 2.0993 | 1.0867 | 3.3320 | 2.5280 | 1.7574 | | 1.7674 | H9 | 3.1814 | 4.2328 | 2.0993 | 1.0867 | 3.3320 | 2.5280 | 1.7574 | 1.7674 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C4 |
124.285 |
|
C1 |
N3 |
H6 |
115.972 |
O2 |
C1 |
N3 |
125.212 |
|
O2 |
C1 |
H5 |
122.646 |
N3 |
C1 |
H5 |
112.142 |
|
N3 |
C4 |
H7 |
108.587 |
N3 |
C4 |
H8 |
111.632 |
|
N3 |
C4 |
H9 |
111.632 |
C4 |
N3 |
H6 |
119.744 |
|
H7 |
C4 |
H8 |
108.021 |
H7 |
C4 |
H9 |
108.021 |
|
H8 |
C4 |
H9 |
108.818 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C3
Energy calculated at CCSD=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -208.898527 |
Energy at 298.15K | -208.904645 |
HF Energy | -208.041422 |
Nuclear repulsion energy | 120.015882 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ
Geometric Data calculated at CCSD=FULL/cc-pVTZ
Point Group is Cs
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at CCSD=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -208.900416 |
Energy at 298.15K | -208.906500 |
HF Energy | -208.042829 |
Nuclear repulsion energy | 122.166270 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ
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 |
3723 |
3530 |
36.31 |
|
|
|
2 |
A |
3185 |
3019 |
0.68 |
|
|
|
3 |
A |
3129 |
2966 |
26.36 |
|
|
|
4 |
A |
3084 |
2924 |
41.50 |
|
|
|
5 |
A |
3031 |
2874 |
93.26 |
|
|
|
6 |
A |
1836 |
1740 |
352.34 |
|
|
|
7 |
A |
1598 |
1515 |
112.91 |
|
|
|
8 |
A |
1538 |
1459 |
6.02 |
|
|
|
9 |
A |
1533 |
1453 |
36.33 |
|
|
|
10 |
A |
1474 |
1397 |
21.99 |
|
|
|
11 |
A |
1464 |
1388 |
3.43 |
|
|
|
12 |
A |
1258 |
1193 |
84.93 |
|
|
|
13 |
A |
1185 |
1124 |
15.19 |
|
|
|
14 |
A |
1184 |
1123 |
1.40 |
|
|
|
15 |
A |
1076 |
1020 |
0.06 |
|
|
|
16 |
A |
991 |
939 |
22.60 |
|
|
|
17 |
A |
785 |
745 |
1.26 |
|
|
|
18 |
A |
544 |
515 |
42.02 |
|
|
|
19 |
A |
305 |
290 |
13.53 |
|
|
|
20 |
A |
269 |
255 |
73.08 |
|
|
|
21 |
A |
64 |
61 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16627.4 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 15764.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCSD=FULL/cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.858 |
0.433 |
0.002 |
O2 |
1.361 |
-0.668 |
0.001 |
N3 |
-0.468 |
0.657 |
-0.021 |
C4 |
-1.411 |
-0.440 |
0.005 |
H5 |
1.449 |
1.351 |
0.020 |
H6 |
-0.792 |
1.598 |
0.063 |
H7 |
-2.402 |
-0.055 |
-0.202 |
H8 |
-1.141 |
-1.166 |
-0.753 |
H9 |
-1.412 |
-0.939 |
0.970 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.2109 | 1.3454 | 2.4310 | 1.0921 | 2.0210 | 3.3030 | 2.6693 | 2.8238 |
O2 | 1.2109 | | 2.2591 | 2.7813 | 2.0216 | 3.1268 | 3.8182 | 2.6604 | 2.9502 | N3 | 1.3454 | 2.2591 | | 1.4461 | 2.0398 | 0.9985 | 2.0686 | 2.0761 | 2.1023 | C4 | 2.4310 | 2.7813 | 1.4461 | | 3.3745 | 2.1297 | 1.0834 | 1.0837 | 1.0863 | H5 | 1.0921 | 2.0216 | 2.0398 | 3.3745 | | 2.2557 | 4.1061 | 3.6938 | 3.7862 | H6 | 2.0210 | 3.1268 | 0.9985 | 2.1297 | 2.2557 | | 2.3220 | 2.9021 | 2.7645 | H7 | 3.3030 | 3.8182 | 2.0686 | 1.0834 | 4.1061 | 2.3220 | | 1.7681 | 1.7707 | H8 | 2.6693 | 2.6604 | 2.0761 | 1.0837 | 3.6938 | 2.9021 | 1.7681 | | 1.7585 | H9 | 2.8238 | 2.9502 | 2.1023 | 1.0863 | 3.7862 | 2.7645 | 1.7707 | 1.7585 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C4 |
121.076 |
|
C1 |
N3 |
H6 |
118.382 |
O2 |
C1 |
N3 |
124.103 |
|
O2 |
C1 |
H5 |
122.684 |
N3 |
C1 |
H5 |
113.213 |
|
N3 |
C4 |
H7 |
108.888 |
N3 |
C4 |
H8 |
109.472 |
|
N3 |
C4 |
H9 |
111.445 |
C4 |
N3 |
H6 |
120.080 |
|
H7 |
C4 |
H8 |
109.347 |
H7 |
C4 |
H9 |
109.396 |
|
H8 |
C4 |
H9 |
108.267 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability