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	hartrees
Energy at 0K	-174.431022
Energy at 298.15K	-174.441443
Nuclear repulsion energy	136.070703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3368	1.62
2	A'	3132	3007	59.71
3	A'	3115	2990	50.35
4	A'	3043	2922	5.68
5	A'	2943	2826	80.14
6	A'	1653	1588	35.90
7	A'	1503	1443	7.12
8	A'	1488	1429	6.40
9	A'	1406	1350	19.01
10	A'	1370	1315	16.34
11	A'	1202	1154	6.61
12	A'	1159	1113	18.19
13	A'	1000	960	3.19
14	A'	858	824	119.09
15	A'	830	797	7.51
16	A'	463	445	10.57
17	A'	350	336	0.06
18	A'	257	247	0.15
19	A"	3589	3446	0.15
20	A"	3128	3003	0.00
21	A"	3113	2988	22.41
22	A"	3040	2918	44.22
23	A"	1483	1424	0.04
24	A"	1478	1419	0.43
25	A"	1414	1357	18.81
26	A"	1376	1321	0.94
27	A"	1265	1215	0.05
28	A"	1045	1003	1.17
29	A"	960	922	0.38
30	A"	924	887	0.25
31	A"	399	383	9.37
32	A"	281	270	34.38
33	A"	213	204	5.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.220	0.000
N2	-0.914	1.046	0.000
H3	1.216	0.824	0.000
C4	0.293	-0.637	1.255
C5	0.293	-0.637	-1.255
H6	-0.915	1.654	-0.811
H7	-0.915	1.654	0.811
H8	-0.605	-1.258	1.280
H9	-0.605	-1.258	-1.280
H10	1.171	-1.285	1.289
H11	1.171	-1.285	-1.289
H12	0.300	-0.018	2.155
H13	0.300	-0.018	-2.155

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4624	1.1025	1.5198	1.5198	2.0433	2.0433	2.1514	2.1514	2.1673	2.1673	2.1684	2.1684
N2	1.4624		2.1407	2.4216	2.4216	1.0139	1.0139	2.6536	2.6536	3.3823	3.3823	2.6924	2.6924
H3	1.1025	2.1407		2.1356	2.1356	2.4265	2.4265	3.0472	3.0472	2.4721	2.4721	2.4884	2.4884
C4	1.5198	2.4216	2.1356		2.5101	3.3135	2.6278	1.0919	2.7600	1.0914	2.7683	1.0930	3.4662
C5	1.5198	2.4216	2.1356	2.5101		2.6278	3.3135	2.7600	1.0919	2.7683	1.0914	3.4662	1.0930
H6	2.0433	1.0139	2.4265	3.3135	2.6278		1.6230	3.5984	2.9655	4.1715	3.6355	3.6155	2.4649
H7	2.0433	1.0139	2.4265	2.6278	3.3135	1.6230		2.9655	3.5984	3.6355	4.1715	2.4649	3.6155
H8	2.1514	2.6536	3.0472	1.0919	2.7600	3.5984	2.9655		2.5599	1.7758	3.1232	1.7673	3.7628
H9	2.1514	2.6536	3.0472	2.7600	1.0919	2.9655	3.5984	2.5599		3.1232	1.7758	3.7628	1.7673
H10	2.1673	3.3823	2.4721	1.0914	2.7683	4.1715	3.6355	1.7758	3.1232		2.5784	1.7650	3.7723
H11	2.1673	3.3823	2.4721	2.7683	1.0914	3.6355	4.1715	3.1232	1.7758	2.5784		3.7723	1.7650
H12	2.1684	2.6924	2.4884	1.0930	3.4662	3.6155	2.4649	1.7673	3.7628	1.7650	3.7723		4.3107
H13	2.1684	2.6924	2.4884	3.4662	1.0930	2.4649	3.6155	3.7628	1.7673	3.7723	1.7650	4.3107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.880	C1	N2	H7	109.880
C1	C4	H8	109.846	C1	C4	H10	111.134
C1	C4	H12	111.132	C1	C5	H9	109.846
C1	C5	H11	111.134	C1	C5	H13	111.132
N2	C1	H3	112.394	N2	C1	C4	108.574
N2	C1	C5	108.574	H3	C1	C4	107.996
H3	C1	C5	107.996	C4	C1	C5	111.340
H6	N2	H7	106.328	H8	C4	H10	108.854
H8	C4	H12	107.976	H9	C5	H11	108.854
H9	C5	H13	107.976	H10	C4	H12	107.804
H11	C5	H13	107.804

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

using model chemistry: B1B95/6-311G**

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	-0.147
2	N	-0.449
3	H	0.115
4	C	-0.309
5	C	-0.309
6	H	0.193
7	H	0.193
8	H	0.128
9	H	0.128
10	H	0.117
11	H	0.117
12	H	0.113
13	H	0.113

	x	y	z	Total
	0.937	0.926	0.000	1.317
CHELPG
AIM
ESP

	x	y	z
x	6.166	-0.443	0.000
y	-0.443	6.566	0.000
z	0.000	0.000	7.045

<r²>	92.627
(<r²>)^1/2	9.624

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

using model chemistry: B1B95/6-311G**

States and conformations

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