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	hartrees
Energy at 0K	-174.313975
Energy at 298.15K	-174.307359
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3314	4.02
2	A'	3127	3003	61.44
3	A'	3107	2983	54.48
4	A'	3045	2924	3.34
5	A'	2924	2808	89.89
6	A'	1696	1629	30.10
7	A'	1540	1479	3.91
8	A'	1526	1465	3.94
9	A'	1444	1387	11.05
10	A'	1398	1342	22.72
11	A'	1218	1170	5.34
12	A'	1173	1127	20.88
13	A'	1007	967	6.66
14	A'	883	848	127.57
15	A'	824	791	2.13
16	A'	477	458	11.31
17	A'	363	348	0.15
18	A'	264	254	0.22
19	A"	3535	3395	2.11
20	A"	3121	2997	0.41
21	A"	3104	2980	20.44
22	A"	3040	2919	46.03
23	A"	1520	1460	0.10
24	A"	1516	1456	0.32
25	A"	1438	1381	15.19
26	A"	1411	1355	0.56
27	A"	1282	1231	0.04
28	A"	1044	1003	1.52
29	A"	971	933	0.23
30	A"	942	904	0.24
31	A"	404	388	7.02
32	A"	304	292	40.73
33	A"	219	211	5.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.364	0.000
N2	-1.396	-0.101	0.000
H3	0.077	1.469	0.000
C4	0.690	-0.150	1.266
C5	0.690	-0.150	-1.266
H6	-1.882	0.275	-0.814
H7	-1.882	0.275	0.814
H8	0.659	-1.245	1.295
H9	0.659	-1.245	-1.295
H10	1.736	0.173	1.302
H11	1.736	0.173	-1.302
H12	0.193	0.227	2.169
H13	0.193	0.227	-2.169

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4716	1.1074	1.5307	1.5307	2.0523	2.0523	2.1686	2.1686	2.1785	2.1785	2.1816	2.1816
N2	1.4716		2.1529	2.4404	2.4404	1.0199	1.0199	2.6847	2.6847	3.4032	3.4032	2.7084	2.7084
H3	1.1074	2.1529		2.1451	2.1451	2.4341	2.4341	3.0635	3.0635	2.4755	2.4755	2.5021	2.5021
C4	1.5307	2.4404	2.1451		2.5312	3.3347	2.6457	1.0958	2.7853	1.0959	2.7911	1.0976	3.4904
C5	1.5307	2.4404	2.1451	2.5312		2.6457	3.3347	2.7853	1.0958	2.7911	1.0959	3.4904	1.0976
H6	2.0523	1.0199	2.4341	3.3347	2.6457		1.6281	3.6351	2.9994	4.1926	3.6524	3.6337	2.4783
H7	2.0523	1.0199	2.4341	2.6457	3.3347	1.6281		2.9994	3.6351	3.6524	4.1926	2.4783	3.6337
H8	2.1686	2.6847	3.0635	1.0958	2.7853	3.6351	2.9994		2.5905	1.7818	3.1493	1.7737	3.7923
H9	2.1686	2.6847	3.0635	2.7853	1.0958	2.9994	3.6351	2.5905		3.1493	1.7818	3.7923	1.7737
H10	2.1785	3.4032	2.4755	1.0959	2.7911	4.1926	3.6524	1.7818	3.1493		2.6032	1.7711	3.7984
H11	2.1785	3.4032	2.4755	2.7911	1.0959	3.6524	4.1926	3.1493	1.7818	2.6032		3.7984	1.7711
H12	2.1816	2.7084	2.5021	1.0976	3.4904	3.6337	2.4783	1.7737	3.7923	1.7711	3.7984		4.3372
H13	2.1816	2.7084	2.5021	3.4904	1.0976	2.4783	3.6337	3.7923	1.7737	3.7984	1.7711	4.3372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.586	C1	N2	H7	109.586
C1	C4	H8	110.214	C1	C4	H10	110.963
C1	C4	H12	111.156	C1	C5	H9	110.214
C1	C5	H11	110.963	C1	C5	H13	111.156
N2	C1	H3	112.408	N2	C1	C4	108.719
N2	C1	C5	108.719	H3	C1	C4	107.760
H3	C1	C5	107.760	C4	C1	C5	111.507
H6	N2	H7	105.915	H8	C4	H10	108.764
H8	C4	H12	107.943	H9	C5	H11	108.764
H9	C5	H13	107.943	H10	C4	H12	107.696
H11	C5	H13	107.696

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

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	C	0.044	0.589	0.379	0.553
2	N	-0.712	-0.980	-1.021	-0.959
3	H	0.103	-0.115	-0.026	-0.072
4	C	-0.433	-0.251	-0.023	-0.419
5	C	-0.433	-0.251	-0.023	-0.419
6	H	0.290	0.343	0.335	0.344
7	H	0.290	0.343	0.335	0.344
8	H	0.155	0.069	0.019	0.122
9	H	0.155	0.069	0.019	0.122
10	H	0.138	0.038	0.005	0.091
11	H	0.138	0.038	0.005	0.091
12	H	0.133	0.054	-0.002	0.101
13	H	0.133	0.054	-0.002	0.101

	x	y	Total
	-0.141	1.346	1.353
CHELPG	-0.156	1.320	1.329
AIM	-0.393	-0.117	0.410
ESP	-0.121	1.349	1.354

<r²>	93.572
(<r²>)^1/2	9.673

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

using model chemistry: G3B3

States and conformations

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