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	hartrees
Energy at 0K	-174.416883
Energy at 298.15K	-174.427324
Nuclear repulsion energy	136.098955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3357	4.26
2	A'	3134	3005	68.14
3	A'	3115	2986	57.88
4	A'	3047	2921	5.25
5	A'	2945	2823	87.43
6	A'	1711	1640	45.03
7	A'	1522	1459	9.24
8	A'	1506	1444	5.97
9	A'	1420	1361	18.58
10	A'	1379	1322	15.69
11	A'	1209	1159	5.69
12	A'	1168	1119	22.29
13	A'	1006	964	4.48
14	A'	876	840	132.24
15	A'	834	799	3.22
16	A'	466	446	11.44
17	A'	354	340	0.07
18	A'	261	250	0.16
19	A"	3582	3434	1.42
20	A"	3129	3000	0.07
21	A"	3113	2984	24.18
22	A"	3043	2917	50.84
23	A"	1500	1438	0.15
24	A"	1496	1434	0.59
25	A"	1426	1367	19.45
26	A"	1388	1331	0.87
27	A"	1274	1222	0.09
28	A"	1052	1008	1.21
29	A"	966	926	0.42
30	A"	929	890	0.20
31	A"	399	383	8.92
32	A"	289	277	40.07
33	A"	213	204	6.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.220	0.000
N2	-0.914	1.045	0.000
H3	1.215	0.827	0.000
C4	0.293	-0.637	1.254
C5	0.293	-0.637	-1.254
H6	-0.914	1.653	-0.812
H7	-0.914	1.653	0.812
H8	-0.604	-1.258	1.281
H9	-0.604	-1.258	-1.281
H10	1.170	-1.286	1.290
H11	1.170	-1.286	-1.290
H12	0.301	-0.020	2.157
H13	0.301	-0.020	-2.157

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4622	1.1031	1.5189	1.5189	2.0413	2.0413	2.1520	2.1520	2.1682	2.1682	2.1701	2.1701
N2	1.4622		2.1402	2.4205	2.4205	1.0140	1.0140	2.6533	2.6533	3.3825	3.3825	2.6950	2.6950
H3	1.1031	2.1402		2.1362	2.1362	2.4232	2.4232	3.0488	3.0488	2.4755	2.4755	2.4908	2.4908
C4	1.5189	2.4205	2.1362		2.5077	3.3113	2.6257	1.0918	2.7596	1.0916	2.7676	1.0933	3.4659
C5	1.5189	2.4205	2.1362	2.5077		2.6257	3.3113	2.7596	1.0918	2.7676	1.0916	3.4659	1.0933
H6	2.0413	1.0140	2.4232	3.3113	2.6257		1.6233	3.5981	2.9645	4.1706	3.6341	3.6174	2.4665
H7	2.0413	1.0140	2.4232	2.6257	3.3113	1.6233		2.9645	3.5981	3.6341	4.1706	2.4665	3.6174
H8	2.1520	2.6533	3.0488	1.0918	2.7596	3.5981	2.9645		2.5614	1.7746	3.1234	1.7660	3.7639
H9	2.1520	2.6533	3.0488	2.7596	1.0918	2.9645	3.5981	2.5614		3.1234	1.7746	3.7639	1.7660
H10	2.1682	3.3825	2.4755	1.0916	2.7676	4.1706	3.6341	1.7746	3.1234		2.5792	1.7633	3.7729
H11	2.1682	3.3825	2.4755	2.7676	1.0916	3.6341	4.1706	3.1234	1.7746	2.5792		3.7729	1.7633
H12	2.1701	2.6950	2.4908	1.0933	3.4659	3.6174	2.4665	1.7660	3.7639	1.7633	3.7729		4.3134
H13	2.1701	2.6950	2.4908	3.4659	1.0933	2.4665	3.6174	3.7639	1.7660	3.7729	1.7633	4.3134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.729	C1	N2	H7	109.729
C1	C4	H8	109.961	C1	C4	H10	111.265
C1	C4	H12	111.315	C1	C5	H9	109.961
C1	C5	H11	111.265	C1	C5	H13	111.315
N2	C1	H3	112.331	N2	C1	C4	108.561
N2	C1	C5	108.561	H3	C1	C4	108.068
H3	C1	C5	108.068	C4	C1	C5	111.283
H6	N2	H7	106.353	H8	C4	H10	108.735
H8	C4	H12	107.839	H9	C5	H11	108.735
H9	C5	H13	107.839	H10	C4	H12	107.611
H11	C5	H13	107.611

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	-0.123
2	N	-0.742
3	H	0.189
4	C	-0.625
5	C	-0.625
6	H	0.317
7	H	0.317
8	H	0.225
9	H	0.225
10	H	0.213
11	H	0.213
12	H	0.208
13	H	0.208

	x	y	z	Total
	0.992	0.990	0.000	1.402
CHELPG
AIM
ESP

	x	y	z
x	6.064	-0.437	0.000
y	-0.437	6.432	0.000
z	0.000	0.000	6.909

<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)