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	hartrees
Energy at 0K	-174.378059
Energy at 298.15K	-174.388517
Nuclear repulsion energy	136.016821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3323	2.35
2	A'	3169	3009	53.25
3	A'	3150	2990	46.85
4	A'	3076	2920	4.30
5	A'	2971	2821	84.21
6	A'	1700	1614	34.91
7	A'	1538	1460	5.15
8	A'	1524	1447	4.77
9	A'	1440	1367	16.43
10	A'	1397	1326	19.40
11	A'	1222	1160	5.37
12	A'	1180	1120	23.42
13	A'	1017	966	4.86
14	A'	889	843	129.33
15	A'	840	798	2.52
16	A'	468	444	11.41
17	A'	355	337	0.06
18	A'	264	251	0.22
19	A"	3590	3408	0.68
20	A"	3166	3005	0.25
21	A"	3148	2989	19.94
22	A"	3073	2917	42.39
23	A"	1518	1441	0.10
24	A"	1513	1436	0.36
25	A"	1444	1371	17.69
26	A"	1404	1333	0.00
27	A"	1284	1219	0.07
28	A"	1059	1005	1.06
29	A"	975	925	0.55
30	A"	937	890	0.40
31	A"	401	381	8.58
32	A"	297	282	39.82
33	A"	217	206	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.220	0.000
N2	-0.913	1.047	0.000
H3	1.218	0.822	0.000
C4	0.292	-0.638	1.255
C5	0.292	-0.638	-1.255
H6	-0.907	1.658	-0.811
H7	-0.907	1.658	0.811
H8	-0.604	-1.263	1.278
H9	-0.604	-1.263	-1.278
H10	1.173	-1.284	1.289
H11	1.173	-1.284	-1.289
H12	0.297	-0.019	2.158
H13	0.297	-0.019	-2.158

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4615	1.1038	1.5203	1.5203	2.0405	2.0405	2.1532	2.1532	2.1679	2.1679	2.1708	2.1708
N2	1.4615		2.1431	2.4219	2.4219	1.0162	1.0162	2.6573	2.6573	3.3831	3.3831	2.6935	2.6935
H3	1.1038	2.1431		2.1358	2.1358	2.4234	2.4234	3.0491	3.0491	2.4690	2.4690	2.4921	2.4921
C4	1.5203	2.4219	2.1358		2.5097	3.3136	2.6282	1.0928	2.7586	1.0928	2.7683	1.0944	3.4680
C5	1.5203	2.4219	2.1358	2.5097		2.6282	3.3136	2.7586	1.0928	2.7683	1.0928	3.4680	1.0944
H6	2.0405	1.0162	2.4234	3.3136	2.6282		1.6226	3.6040	2.9734	4.1705	3.6346	3.6161	2.4647
H7	2.0405	1.0162	2.4234	2.6282	3.3136	1.6226		2.9734	3.6040	3.6346	4.1705	2.4647	3.6161
H8	2.1532	2.6573	3.0491	1.0928	2.7586	3.6040	2.9734		2.5563	1.7775	3.1224	1.7694	3.7632
H9	2.1532	2.6573	3.0491	2.7586	1.0928	2.9734	3.6040	2.5563		3.1224	1.7775	3.7632	1.7694
H10	2.1679	3.3831	2.4690	1.0928	2.7683	4.1705	3.6346	1.7775	3.1224		2.5778	1.7669	3.7743
H11	2.1679	3.3831	2.4690	2.7683	1.0928	3.6346	4.1705	3.1224	1.7775	2.5778		3.7743	1.7669
H12	2.1708	2.6935	2.4921	1.0944	3.4680	3.6161	2.4647	1.7694	3.7632	1.7669	3.7743		4.3150
H13	2.1708	2.6935	2.4921	3.4680	1.0944	2.4647	3.6161	3.7632	1.7694	3.7743	1.7669	4.3150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.573	C1	N2	H7	109.573
C1	C4	H8	109.894	C1	C4	H10	111.064
C1	C4	H12	111.197	C1	C5	H9	109.894
C1	C5	H11	111.064	C1	C5	H13	111.197
N2	C1	H3	112.572	N2	C1	C4	108.612
N2	C1	C5	108.612	H3	C1	C4	107.909
H3	C1	C5	107.909	C4	C1	C5	111.256
H6	N2	H7	105.959	H8	C4	H10	108.829
H8	C4	H12	107.992	H9	C5	H11	108.829
H9	C5	H13	107.992	H10	C4	H12	107.769
H11	C5	H13	107.769

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

using model chemistry: B1B95/6-31G*

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	-0.014
2	N	-0.734
3	H	0.128
4	C	-0.477
5	C	-0.477
6	H	0.305
7	H	0.305
8	H	0.173
9	H	0.173
10	H	0.157
11	H	0.157
12	H	0.152
13	H	0.152

	x	y	z	Total
	0.996	0.940	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	5.575	-0.480	0.000
y	-0.480	5.922	0.000
z	0.000	0.000	6.320

<r²>	92.386
(<r²>)^1/2	9.612

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

using model chemistry: B1B95/6-31G*

States and conformations

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