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	hartrees
Energy at 0K	-174.450081
Energy at 298.15K	-174.460484
HF Energy	-174.450081
Nuclear repulsion energy	136.389226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3381	0.76
2	A'	3137	3007	51.61
3	A'	3121	2992	45.02
4	A'	3052	2925	5.68
5	A'	2960	2837	66.57
6	A'	1652	1584	34.18
7	A'	1505	1442	6.29
8	A'	1491	1429	6.99
9	A'	1409	1351	16.15
10	A'	1371	1314	21.01
11	A'	1206	1156	8.74
12	A'	1162	1114	12.78
13	A'	1000	959	3.62
14	A'	835	801	28.90
15	A'	825	791	88.78
16	A'	463	444	10.62
17	A'	348	334	0.09
18	A'	256	246	0.26
19	A"	3610	3460	0.58
20	A"	3133	3003	0.02
21	A"	3119	2990	18.83
22	A"	3049	2922	41.86
23	A"	1487	1425	0.19
24	A"	1481	1419	0.47
25	A"	1414	1356	16.87
26	A"	1382	1325	0.64
27	A"	1264	1212	0.17
28	A"	1043	1000	0.96
29	A"	963	923	0.45
30	A"	925	887	0.29
31	A"	397	381	7.88
32	A"	271	259	25.62
33	A"	211	202	6.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.218	0.000
N2	-0.906	1.050	0.000
H3	1.211	0.817	0.000
C4	0.292	-0.638	1.251
C5	0.292	-0.638	-1.251
H6	-0.929	1.648	-0.813
H7	-0.929	1.648	0.813
H8	-0.596	-1.267	1.271
H9	-0.596	-1.267	-1.271
H10	1.174	-1.274	1.285
H11	1.174	-1.274	-1.285
H12	0.290	-0.019	2.148
H13	0.290	-0.019	-2.148

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4584	1.0974	1.5156	1.5156	2.0487	2.0487	2.1471	2.1471	2.1573	2.1573	2.1606	2.1606
N2	1.4584		2.1303	2.4182	2.4182	1.0100	1.0100	2.6607	2.6607	3.3729	3.3729	2.6805	2.6805
H3	1.0974	2.1303		2.1275	2.1275	2.4358	2.4358	3.0374	3.0374	2.4541	2.4541	2.4817	2.4817
C4	1.5156	2.4182	2.1275		2.5017	3.3131	2.6283	1.0885	2.7470	1.0882	2.7589	1.0896	3.4543
C5	1.5156	2.4182	2.1275	2.5017		2.6283	3.3131	2.7470	1.0885	2.7589	1.0882	3.4543	1.0896
H6	2.0487	1.0100	2.4358	3.3131	2.6283		1.6264	3.5993	2.9697	4.1668	3.6309	3.6100	2.4589
H7	2.0487	1.0100	2.4358	2.6283	3.3131	1.6264		2.9697	3.5993	3.6309	4.1668	2.4589	3.6100
H8	2.1471	2.6607	3.0374	1.0885	2.7470	3.5993	2.9697		2.5429	1.7704	3.1092	1.7638	3.7461
H9	2.1471	2.6607	3.0374	2.7470	1.0885	2.9697	3.5993	2.5429		3.1092	1.7704	3.7461	1.7638
H10	2.1573	3.3729	2.4541	1.0882	2.7589	4.1668	3.6309	1.7704	3.1092		2.5692	1.7610	3.7598
H11	2.1573	3.3729	2.4541	2.7589	1.0882	3.6309	4.1668	3.1092	1.7704	2.5692		3.7598	1.7610
H12	2.1606	2.6805	2.4817	1.0896	3.4543	3.6100	2.4589	1.7638	3.7461	1.7610	3.7598		4.2952
H13	2.1606	2.6805	2.4817	3.4543	1.0896	2.4589	3.6100	3.7461	1.7638	3.7598	1.7610	4.2952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.882	C1	N2	H7	110.882
C1	C4	H8	109.996	C1	C4	H10	110.833
C1	C4	H12	111.005	C1	C5	H9	109.996
C1	C5	H11	110.833	C1	C5	H13	111.005
N2	C1	H3	112.153	N2	C1	C4	108.786
N2	C1	C5	108.786	H3	C1	C4	107.948
H3	C1	C5	107.948	C4	C1	C5	111.242
H6	N2	H7	107.254	H8	C4	H10	108.850
H8	C4	H12	108.152	H9	C5	H11	108.850
H9	C5	H13	108.152	H10	C4	H12	107.921
H11	C5	H13	107.921

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.706
2	N	-0.615
3	H	0.308
4	C	-1.191
5	C	-1.191
6	H	0.077
7	H	0.077
8	H	0.312
9	H	0.312
10	H	0.310
11	H	0.310
12	H	0.292
13	H	0.292

	x	y	z	Total
	0.978	0.776	0.000	1.248
CHELPG
AIM
ESP

	x	y	z
x	7.170	-0.387	0.000
y	-0.387	7.423	0.000
z	0.000	0.000	7.750

<r²>	92.500
(<r²>)^1/2	9.618

All results from a given calculation for CH3CH(NH2)CH3 (2-Propanamine)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)