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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: SVWN/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at SVWN/6-311+G(3df,2p)
 hartrees
Energy at 0K-95.385945
Energy at 298.15K 
HF Energy-95.385945
Nuclear repulsion energy42.126551
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 SVWN/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3449 3449 0.56 120.54 0.08 0.14
2 A' 2995 2995 21.83 114.45 0.28 0.44
3 A' 2894 2894 89.53 178.02 0.15 0.26
4 A' 1586 1586 26.48 3.20 0.69 0.82
5 A' 1425 1425 8.45 6.77 0.66 0.80
6 A' 1389 1389 1.10 1.54 0.49 0.66
7 A' 1126 1126 7.80 1.06 0.09 0.17
8 A' 1088 1088 10.54 4.02 0.11 0.20
9 A' 758 758 167.53 2.11 0.40 0.57
10 A" 3530 3530 8.06 51.48 0.75 0.86
11 A" 3036 3036 16.13 61.93 0.75 0.86
12 A" 1446 1446 7.18 7.37 0.75 0.86
13 A" 1283 1283 0.38 0.48 0.75 0.86
14 A" 937 937 0.75 0.28 0.75 0.86
15 A" 292 292 33.56 0.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13617.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13617.2 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.
Rotational Constants (cm-1) from geometry optimized at SVWN/6-311+G(3df,2p)
ABC
3.44969 0.77290 0.74052

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311+G(3df,2p)

Point Group is Cs

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