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III.D.1.a. |
All results from a given calculation for C3H7ONO (Propyl nitrite)
using model chemistry: mPW1PW91/STO-3G
States and conformations
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
1 | 2 | no | C1 | 1A |
Conformer 1 (CS)
Jump to S1C2hartrees | |
---|---|
Energy at 0K | -319.421389 |
Energy at 298.15K | |
HF Energy | -319.421389 |
Nuclear repulsion energy | 228.040339 |
Mode Number | Symmetry | Frequency (cm-1) | Scaled Frequency (cm-1) | IR Intensities (km mol-1) |
---|---|---|---|---|
1 | A' | 3536 | 3108 | 0.52 |
2 | A' | 3396 | 2985 | 1.44 |
3 | A' | 3361 | 2954 | 1.42 |
4 | A' | 3333 | 2929 | 4.74 |
5 | A' | 1708 | 1501 | 3.40 |
6 | A' | 1697 | 1491 | 31.01 |
7 | A' | 1683 | 1479 | 1.80 |
8 | A' | 1664 | 1463 | 7.81 |
9 | A' | 1594 | 1401 | 0.41 |
10 | A' | 1535 | 1350 | 11.00 |
11 | A' | 1424 | 1251 | 40.63 |
12 | A' | 1255 | 1103 | 1.35 |
13 | A' | 1171 | 1029 | 13.19 |
14 | A' | 1153 | 1013 | 6.58 |
15 | A' | 1105 | 971 | 194.58 |
16 | A' | 1000 | 879 | 1.79 |
17 | A' | 640 | 562 | 0.10 |
18 | A' | 401 | 352 | 1.31 |
19 | A' | 361 | 317 | 0.28 |
20 | A' | 156 | 137 | 0.20 |
21 | A" | 3535 | 3107 | 1.36 |
22 | A" | 3504 | 3080 | 0.48 |
23 | A" | 3443 | 3026 | 3.21 |
24 | A" | 1700 | 1494 | 4.99 |
25 | A" | 1424 | 1252 | 0.04 |
26 | A" | 1359 | 1194 | 0.55 |
27 | A" | 1234 | 1085 | 0.89 |
28 | A" | 970 | 852 | 1.78 |
29 | A" | 811 | 713 | 4.66 |
30 | A" | 236 | 207 | 0.01 |
31 | A" | 198 | 174 | 0.89 |
32 | A" | 87 | 77 | 0.39 |
33 | A" | 27i | 24i | 0.03 |
Unscaled Zero Point Vibrational Energy (zpe) 25322.3 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 22255.8 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.
A | B | C |
---|---|---|
0.67250 | 0.04338 | 0.04173 |
See section I.F.4 to change rotational constant units
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.912 | 2.282 | 0.000 |
C2 | -1.536 | 0.784 | 0.000 |
C3 | 0.000 | 0.580 | 0.000 |
O4 | 0.249 | -0.879 | 0.000 |
N5 | 1.718 | -1.038 | 0.000 |
O6 | 1.963 | -2.278 | 0.000 |
H7 | -3.003 | 2.401 | 0.000 |
H8 | -1.510 | 2.784 | 0.890 |
H9 | -1.510 | 2.784 | -0.890 |
H10 | -1.961 | 0.291 | -0.888 |
H11 | -1.961 | 0.291 | 0.888 |
H12 | 0.453 | 1.047 | 0.897 |
H13 | 0.453 | 1.047 | -0.897 |
Atom - Atom Distances (Å)
C1 | C2 | C3 | O4 | N5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5446 | 2.5597 | 3.8297 | 4.9197 | 5.9837 | 1.0973 | 1.0977 | 1.0977 | 2.1807 | 2.1807 | 2.8152 | 2.8152 | C2 | 1.5446 | 1.5498 | 2.4405 | 3.7302 | 4.6495 | 2.1823 | 2.1893 | 2.1893 | 1.1007 | 1.1007 | 2.1985 | 2.1985 | C3 | 2.5597 | 1.5498 | 1.4806 | 2.3606 | 3.4669 | 3.5113 | 2.8161 | 2.8161 | 2.1719 | 2.1719 | 1.1083 | 1.1083 | O4 | 3.8297 | 2.4405 | 1.4806 | 1.4775 | 2.2115 | 4.6187 | 4.1605 | 4.1605 | 2.6541 | 2.6541 | 2.1346 | 2.1346 | N5 | 4.9197 | 3.7302 | 2.3606 | 1.4775 | 1.2633 | 5.8406 | 5.0821 | 5.0821 | 4.0116 | 4.0116 | 2.5986 | 2.5986 | O6 | 5.9837 | 4.6495 | 3.4669 | 2.2115 | 1.2633 | 6.8219 | 6.2029 | 6.2029 | 4.7731 | 4.7731 | 3.7597 | 3.7597 | H7 | 1.0973 | 2.1823 | 3.5113 | 4.6187 | 5.8406 | 6.8219 | 1.7794 | 1.7794 | 2.5144 | 2.5144 | 3.8186 | 3.8186 | H8 | 1.0977 | 2.1893 | 2.8161 | 4.1605 | 5.0821 | 6.2029 | 1.7794 | 1.7799 | 3.0949 | 2.5334 | 2.6220 | 3.1731 | H9 | 1.0977 | 2.1893 | 2.8161 | 4.1605 | 5.0821 | 6.2029 | 1.7794 | 1.7799 | 2.5334 | 3.0949 | 3.1731 | 2.6220 | H10 | 2.1807 | 1.1007 | 2.1719 | 2.6541 | 4.0116 | 4.7731 | 2.5144 | 3.0949 | 2.5334 | 1.7758 | 3.0962 | 2.5298 | H11 | 2.1807 | 1.1007 | 2.1719 | 2.6541 | 4.0116 | 4.7731 | 2.5144 | 2.5334 | 3.0949 | 1.7758 | 2.5298 | 3.0962 | H12 | 2.8152 | 2.1985 | 1.1083 | 2.1346 | 2.5986 | 3.7597 | 3.8186 | 2.6220 | 3.1731 | 3.0962 | 2.5298 | 1.7944 | H13 | 2.8152 | 2.1985 | 1.1083 | 2.1346 | 2.5986 | 3.7597 | 3.8186 | 3.1731 | 2.6220 | 2.5298 | 3.0962 | 1.7944 |

More geometry information
Calculated Bond Angles
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.624 | C1 | C2 | H10 | 109.918 | |
C1 | C2 | H11 | 109.918 | C2 | C1 | H7 | 110.236 | |
C2 | C1 | H8 | 110.770 | C2 | C1 | H9 | 110.770 | |
C2 | C3 | O4 | 107.266 | C2 | C3 | H12 | 110.498 | |
C2 | C3 | H13 | 110.498 | C3 | C2 | H10 | 108.870 | |
C3 | C2 | H11 | 108.870 | C3 | O4 | N5 | 105.881 | |
O4 | C3 | H12 | 110.248 | O4 | C3 | H13 | 110.248 | |
O4 | N5 | O6 | 107.326 | H7 | C1 | H8 | 108.323 | |
H7 | C1 | H9 | 108.323 | H8 | C1 | H9 | 108.337 | |
H10 | C2 | H11 | 107.542 | H12 | C3 | H13 | 108.095 |
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.231 | |||
2 | C | -0.141 | |||
3 | C | -0.053 | |||
4 | O | -0.117 | |||
5 | N | 0.040 | |||
6 | O | -0.084 | |||
7 | H | 0.084 | |||
8 | H | 0.080 | |||
9 | H | 0.080 | |||
10 | H | 0.085 | |||
11 | H | 0.085 | |||
12 | H | 0.087 | |||
13 | H | 0.087 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
x | y | z | Total | |
---|---|---|---|---|
-1.191 | 1.760 | 0.000 | 2.125 | |
CHELPG | ||||
AIM |
Electric Quadrupole moment
Quadrupole components in D Å
|
|
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å3 (Angstrom cubed)
Change units.
x | y | z | |
---|---|---|---|
x | 4.580 | -1.789 | 0.000 |
y | -1.789 | 4.915 | 0.000 |
z | 0.000 | 0.000 | 2.684 |
<r2> (averge value of r2) Å2
<r2> | 251.640 |
---|---|
(<r2>)1/2 | 15.863 |
Conformer 2 (C1)
Jump to S1C1hartrees | |
---|---|
Energy at 0K | -319.421290 |
Energy at 298.15K | |
HF Energy | -319.421290 |
Nuclear repulsion energy | 231.954600 |
A | B | C |
---|---|---|
0.67250 | 0.04338 | 0.04173 |
See section I.F.4 to change rotational constant units
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.251 | -0.925 | 0.200 |
C2 | -1.814 | 0.461 | -0.322 |
C3 | -0.423 | 0.896 | 0.212 |
O4 | 0.573 | -0.062 | -0.311 |
N5 | 1.844 | 0.251 | 0.336 |
O6 | 2.679 | -0.566 | -0.143 |
H7 | -3.242 | -1.188 | -0.192 |
H8 | -2.303 | -0.931 | 1.297 |
H9 | -1.538 | -1.699 | -0.116 |
H10 | -1.787 | 0.459 | -1.423 |
H11 | -2.547 | 1.225 | -0.017 |
H12 | -0.177 | 1.922 | -0.134 |
H13 | -0.407 | 0.891 | 1.322 |
Atom - Atom Distances (Å)
C1 | C2 | C3 | O4 | N5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5442 | 2.5802 | 2.9968 | 4.2626 | 4.9543 | 1.0981 | 1.0984 | 1.0982 | 2.1827 | 2.1820 | 3.5387 | 2.8214 | C2 | 1.5442 | 1.5519 | 2.4437 | 3.7225 | 4.6118 | 2.1856 | 2.1901 | 2.1872 | 1.1017 | 1.1022 | 2.2024 | 2.2062 | C3 | 2.5802 | 1.5519 | 1.4775 | 2.3601 | 3.4472 | 3.5291 | 2.8370 | 2.8432 | 2.1739 | 2.1618 | 1.1110 | 1.1104 | O4 | 2.9968 | 2.4437 | 1.4775 | 1.4601 | 2.1715 | 3.9801 | 3.4078 | 2.6787 | 2.6607 | 3.3882 | 2.1285 | 2.1300 | N5 | 4.2626 | 3.7225 | 2.3601 | 1.4601 | 1.2627 | 5.3124 | 4.4178 | 3.9300 | 4.0404 | 4.5118 | 2.6642 | 2.5394 | O6 | 4.9543 | 4.6118 | 3.4472 | 2.1715 | 1.2627 | 5.9538 | 5.1984 | 4.3662 | 4.7573 | 5.5258 | 3.7875 | 3.7139 | H7 | 1.0981 | 2.1856 | 3.5291 | 3.9801 | 5.3124 | 5.9538 | 1.7791 | 1.7810 | 2.5189 | 2.5177 | 4.3676 | 3.8284 | H8 | 1.0984 | 2.1901 | 2.8370 | 3.4078 | 4.4178 | 5.1984 | 1.7791 | 1.7805 | 3.0976 | 2.5371 | 3.8355 | 2.6299 | H9 | 1.0982 | 2.1872 | 2.8432 | 2.6787 | 3.9300 | 4.3662 | 1.7810 | 1.7805 | 2.5352 | 3.0953 | 3.8687 | 3.1712 | H10 | 2.1827 | 1.1017 | 2.1739 | 2.6607 | 4.0404 | 4.7573 | 2.5189 | 3.0976 | 2.5352 | 1.7725 | 2.5291 | 3.1031 | H11 | 2.1820 | 1.1022 | 2.1618 | 3.3882 | 4.5118 | 5.5258 | 2.5177 | 2.5371 | 3.0953 | 1.7725 | 2.4735 | 2.5468 | H12 | 3.5387 | 2.2024 | 1.1110 | 2.1285 | 2.6642 | 3.7875 | 4.3676 | 3.8355 | 3.8687 | 2.5291 | 2.4735 | 1.7994 | H13 | 2.8214 | 2.2062 | 1.1104 | 2.1300 | 2.5394 | 3.7139 | 3.8284 | 2.6299 | 3.1712 | 3.1031 | 2.5468 | 1.7994 |

More geometry information
Calculated Bond Angles
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.892 | C1 | C2 | H10 | 110.032 | |
C1 | C2 | H11 | 109.951 | C2 | C1 | H7 | 110.474 | |
C2 | C1 | H8 | 110.814 | C2 | C1 | H9 | 110.601 | |
C2 | C3 | O4 | 107.513 | C2 | C3 | H12 | 110.503 | |
C2 | C3 | H13 | 110.830 | C3 | C2 | H10 | 108.824 | |
C3 | C2 | H11 | 107.875 | C3 | O4 | N5 | 106.912 | |
O4 | C3 | H12 | 109.820 | O4 | C3 | H13 | 109.977 | |
O4 | N5 | O6 | 105.553 | H7 | C1 | H8 | 108.186 | |
H7 | C1 | H9 | 108.373 | H8 | C1 | H9 | 108.306 | |
H10 | C2 | H11 | 107.076 | H12 | C3 | H13 | 108.199 |
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.232 | |||
2 | C | -0.140 | |||
3 | C | -0.053 | |||
4 | O | -0.117 | |||
5 | N | 0.039 | |||
6 | O | -0.085 | |||
7 | H | 0.081 | |||
8 | H | 0.078 | |||
9 | H | 0.086 | |||
10 | H | 0.085 | |||
11 | H | 0.083 | |||
12 | H | 0.088 | |||
13 | H | 0.088 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
x | y | z | Total | |
---|---|---|---|---|
-1.889 | 0.807 | 0.212 | 2.065 | |
CHELPG | ||||
AIM |
Electric Quadrupole moment
Quadrupole components in D Å
|
|
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å3 (Angstrom cubed)
Change units.
x | y | z | |
---|---|---|---|
x | 4.580 | -1.789 | 0.000 |
y | -1.789 | 4.915 | 0.000 |
z | 0.000 | 0.000 | 2.684 |
<r2> (averge value of r2) Å2
<r2> | 221.242 |
---|---|
(<r2>)1/2 | 14.874 |