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	hartrees
Energy at 0K	-174.401352
Energy at 298.15K	-174.411728
HF Energy	-174.401352
Nuclear repulsion energy	134.854817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3371	4.18
2	A'	3073	3020	65.94
3	A'	3054	3002	59.94
4	A'	2983	2931	7.73
5	A'	2866	2816	99.03
6	A'	1641	1613	41.43
7	A'	1487	1461	7.97
8	A'	1473	1447	5.51
9	A'	1392	1368	13.88
10	A'	1342	1319	28.59
11	A'	1176	1156	7.92
12	A'	1133	1113	13.05
13	A'	971	954	6.61
14	A'	823	808	125.97
15	A'	801	787	12.58
16	A'	470	462	12.67
17	A'	363	357	0.19
18	A'	261	256	0.25
19	A"	3526	3465	0.08
20	A"	3067	3014	0.03
21	A"	3052	2999	23.36
22	A"	2978	2927	62.04
23	A"	1466	1440	0.27
24	A"	1462	1437	0.57
25	A"	1385	1361	19.05
26	A"	1359	1336	0.41
27	A"	1243	1221	0.03
28	A"	1014	997	1.71
29	A"	945	929	0.10
30	A"	915	899	0.15
31	A"	402	395	5.94
32	A"	286	281	37.82
33	A"	208	204	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.218	0.000
N2	-0.917	1.063	0.000
H3	1.226	0.823	0.000
C4	0.294	-0.645	1.268
C5	0.294	-0.645	-1.268
H6	-0.925	1.672	-0.819
H7	-0.925	1.672	0.819
H8	-0.604	-1.279	1.293
H9	-0.604	-1.279	-1.293
H10	1.184	-1.289	1.299
H11	1.184	-1.289	-1.299
H12	0.297	-0.021	2.174
H13	0.297	-0.021	-2.174

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4764	1.1109	1.5338	1.5338	2.0662	2.0662	2.1723	2.1723	2.1798	2.1798	2.1869	2.1869
N2	1.4764		2.1560	2.4477	2.4477	1.0204	1.0204	2.6938	2.6938	3.4108	3.4108	2.7156	2.7156
H3	1.1109	2.1560		2.1518	2.1518	2.4531	2.4531	3.0719	3.0719	2.4796	2.4796	2.5097	2.5097
C4	1.5338	2.4477	2.1518		2.5355	3.3479	2.6560	1.0991	2.7864	1.0989	2.7923	1.1004	3.4977
C5	1.5338	2.4477	2.1518	2.5355		2.6560	3.3479	2.7864	1.0991	2.7923	1.0989	3.4977	1.1004
H6	2.0662	1.0204	2.4531	3.3479	2.6560		1.6384	3.6429	3.0057	4.2071	3.6663	3.6491	2.4886
H7	2.0662	1.0204	2.4531	2.6560	3.3479	1.6384		3.0057	3.6429	3.6663	4.2071	2.4886	3.6491
H8	2.1723	2.6938	3.0719	1.0991	2.7864	3.6429	3.0057		2.5858	1.7876	3.1489	1.7808	3.7965
H9	2.1723	2.6938	3.0719	2.7864	1.0991	3.0057	3.6429	2.5858		3.1489	1.7876	3.7965	1.7808
H10	2.1798	3.4108	2.4796	1.0989	2.7923	4.2071	3.6663	1.7876	3.1489		2.5988	1.7772	3.8022
H11	2.1798	3.4108	2.4796	2.7923	1.0989	3.6663	4.2071	3.1489	1.7876	2.5988		3.8022	1.7772
H12	2.1869	2.7156	2.5097	1.1004	3.4977	3.6491	2.4886	1.7808	3.7965	1.7772	3.8022		4.3476
H13	2.1869	2.7156	2.5097	3.4977	1.1004	2.4886	3.6491	3.7965	1.7808	3.8022	1.7772	4.3476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.090	C1	N2	H7	111.090
C1	C4	H8	110.091	C1	C4	H10	110.814
C1	C4	H12	111.177	C1	C5	H9	110.091
C1	C5	H11	110.814	C1	C5	H13	111.177
N2	C1	H3	112.110	N2	C1	C4	108.979
N2	C1	C5	108.979	H3	C1	C4	107.687
H3	C1	C5	107.687	C4	C1	C5	111.416
H6	N2	H7	107.337	H8	C4	H10	108.808
H8	C4	H12	108.084	H9	C5	H11	108.808
H9	C5	H13	108.084	H10	C4	H12	107.775
H11	C5	H13	107.775

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

using model chemistry: B97D3/6-31+G**

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	0.096
2	N	-0.595
3	H	0.122
4	C	-0.545
5	C	-0.545
6	H	0.277
7	H	0.277
8	H	0.166
9	H	0.166
10	H	0.149
11	H	0.149
12	H	0.141
13	H	0.141

	x	y	z	Total
	1.071	0.844	0.000	1.364
CHELPG
AIM
ESP

	x	y	z
x	7.052	-0.330	0.000
y	-0.330	7.139	0.000
z	0.000	0.000	7.491

<r²>	94.481
(<r²>)^1/2	9.720

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

using model chemistry: B97D3/6-31+G**

States and conformations

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