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	hartrees
Energy at 0K	-174.448465
Energy at 298.15K	-174.458907
Nuclear repulsion energy	135.510011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3383	0.92
2	A'	3137	3012	52.48
3	A'	3120	2995	47.62
4	A'	3045	2924	6.18
5	A'	2943	2825	83.56
6	A'	1664	1597	46.95
7	A'	1509	1449	7.82
8	A'	1496	1436	7.31
9	A'	1415	1359	20.76
10	A'	1374	1319	24.76
11	A'	1205	1157	9.57
12	A'	1162	1116	14.85
13	A'	995	956	3.93
14	A'	831	798	115.47
15	A'	827	794	28.93
16	A'	473	454	12.82
17	A'	361	347	0.17
18	A'	262	252	0.29
19	A"	3618	3474	0.41
20	A"	3133	3008	0.06
21	A"	3118	2993	19.63
22	A"	3041	2920	49.14
23	A"	1489	1430	0.51
24	A"	1485	1425	0.52
25	A"	1416	1359	22.08
26	A"	1381	1326	0.12
27	A"	1261	1211	0.08
28	A"	1036	995	1.07
29	A"	962	923	0.41
30	A"	928	891	0.37
31	A"	404	388	6.98
32	A"	293	281	38.61
33	A"	215	206	6.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.363	0.000
N2	-1.391	-0.097	0.000
H3	0.072	1.467	0.000
C4	0.689	-0.148	1.262
C5	0.689	-0.148	-1.262
H6	-1.887	0.245	-0.818
H7	-1.887	0.245	0.818
H8	0.661	-1.243	1.290
H9	0.661	-1.243	-1.290
H10	1.733	0.178	1.298
H11	1.733	0.178	-1.298
H12	0.192	0.226	2.165
H13	0.192	0.226	-2.165

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4654	1.1062	1.5261	1.5261	2.0603	2.0603	2.1641	2.1641	2.1731	2.1731	2.1777	2.1777
N2	1.4654		2.1419	2.4335	2.4335	1.0157	1.0157	2.6818	2.6818	3.3945	3.3945	2.7015	2.7015
H3	1.1062	2.1419		2.1410	2.1410	2.4500	2.4500	3.0592	3.0592	2.4709	2.4709	2.4983	2.4983
C4	1.5261	2.4335	2.1410		2.5238	3.3342	2.6435	1.0953	2.7772	1.0950	2.7836	1.0965	3.4827
C5	1.5261	2.4335	2.1410	2.5238		2.6435	3.3342	2.7772	1.0953	2.7836	1.0950	3.4827	1.0965
H6	2.0603	1.0157	2.4500	3.3342	2.6435		1.6359	3.6268	2.9887	4.1939	3.6529	3.6361	2.4777
H7	2.0603	1.0157	2.4500	2.6435	3.3342	1.6359		2.9887	3.6268	3.6529	4.1939	2.4777	3.6361
H8	2.1641	2.6818	3.0592	1.0953	2.7772	3.6268	2.9887		2.5806	1.7804	3.1411	1.7730	3.7837
H9	2.1641	2.6818	3.0592	2.7772	1.0953	2.9887	3.6268	2.5806		3.1411	1.7804	3.7837	1.7730
H10	2.1731	3.3945	2.4709	1.0950	2.7836	4.1939	3.6529	1.7804	3.1411		2.5951	1.7691	3.7902
H11	2.1731	3.3945	2.4709	2.7836	1.0950	3.6529	4.1939	3.1411	1.7804	2.5951		3.7902	1.7691
H12	2.1777	2.7015	2.4983	1.0965	3.4827	3.6361	2.4777	1.7730	3.7837	1.7691	3.7902		4.3296
H13	2.1777	2.7015	2.4983	3.4827	1.0965	2.4777	3.6361	3.7837	1.7730	3.7902	1.7691	4.3296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.978	C1	N2	H7	110.978
C1	C4	H8	110.203	C1	C4	H10	110.936
C1	C4	H12	111.211	C1	C5	H9	110.203
C1	C5	H11	110.936	C1	C5	H13	111.211
N2	C1	H3	112.039	N2	C1	C4	108.855
N2	C1	C5	108.855	H3	C1	C4	107.780
H3	C1	C5	107.780	C4	C1	C5	111.556
H6	N2	H7	107.270	H8	C4	H10	108.749
H8	C4	H12	107.983	H9	C5	H11	108.749
H9	C5	H13	107.983	H10	C4	H12	107.654
H11	C5	H13	107.654

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

using model chemistry: B3PW91/6-31+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	0.087
2	N	-0.607
3	H	0.132
4	C	-0.574
5	C	-0.574
6	H	0.284
7	H	0.284
8	H	0.176
9	H	0.176
10	H	0.158
11	H	0.158
12	H	0.150
13	H	0.150

	x	y	z	Total
	-0.053	1.363	0.000	1.364
CHELPG
AIM
ESP

<r²>	93.559
(<r²>)^1/2	9.673

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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