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	hartrees
Energy at 0K	-174.236750
Energy at 298.15K	-174.247131
Nuclear repulsion energy	134.799263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3303	6.48
2	A'	3071	3020	52.05
3	A'	3051	3001	46.00
4	A'	2981	2932	4.13
5	A'	2847	2800	90.64
6	A'	1647	1620	28.39
7	A'	1492	1468	5.30
8	A'	1477	1453	4.47
9	A'	1392	1369	14.15
10	A'	1346	1324	20.58
11	A'	1183	1163	5.26
12	A'	1135	1117	19.99
13	A'	989	973	8.45
14	A'	861	847	112.98
15	A'	810	797	7.66
16	A'	461	453	11.65
17	A'	354	349	0.11
18	A'	264	259	0.22
19	A"	3448	3391	2.96
20	A"	3066	3016	0.01
21	A"	3049	2999	19.25
22	A"	2977	2928	43.46
23	A"	1471	1447	0.03
24	A"	1467	1443	0.51
25	A"	1390	1367	17.22
26	A"	1359	1337	0.00
27	A"	1249	1228	0.19
28	A"	1024	1007	1.37
29	A"	945	929	0.47
30	A"	910	895	0.48
31	A"	394	388	7.18
32	A"	299	294	38.88
33	A"	218	215	5.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.221	0.000
N2	-0.924	1.054	0.000
H3	1.234	0.824	0.000
C4	0.294	-0.643	1.266
C5	0.294	-0.643	-1.266
H6	-0.900	1.677	-0.818
H7	-0.900	1.677	0.818
H8	-0.612	-1.272	1.295
H9	-0.612	-1.272	-1.295
H10	1.182	-1.296	1.299
H11	1.182	-1.296	-1.299
H12	0.302	-0.017	2.177
H13	0.302	-0.017	-2.177

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4753	1.1170	1.5324	1.5324	2.0533	2.0533	2.1741	2.1741	2.1859	2.1859	2.1901	2.1901
N2	1.4753		2.1695	2.4422	2.4422	1.0284	1.0284	2.6807	2.6807	3.4127	3.4127	2.7186	2.7186
H3	1.1170	2.1695		2.1536	2.1536	2.4393	2.4393	3.0789	3.0789	2.4871	2.4871	2.5129	2.5129
C4	1.5324	2.4422	2.1536		2.5320	3.3392	2.6474	1.1037	2.7885	1.1034	2.7922	1.1053	3.4995
C5	1.5324	2.4422	2.1536	2.5320		2.6474	3.3392	2.7885	1.1037	2.7922	1.1034	3.4995	1.1053
H6	2.0533	1.0284	2.4393	3.3392	2.6474		1.6357	3.6396	3.0018	4.2023	3.6619	3.6452	2.4830
H7	2.0533	1.0284	2.4393	2.6474	3.3392	1.6357		3.0018	3.6396	3.6619	4.2023	2.4830	3.6452
H8	2.1741	2.6807	3.0789	1.1037	2.7885	3.6396	3.0018		2.5899	1.7948	3.1545	1.7862	3.8036
H9	2.1741	2.6807	3.0789	2.7885	1.1037	3.0018	3.6396	2.5899		3.1545	1.7948	3.8036	1.7862
H10	2.1859	3.4127	2.4871	1.1034	2.7922	4.2023	3.6619	1.7948	3.1545		2.5984	1.7834	3.8072
H11	2.1859	3.4127	2.4871	2.7922	1.1034	3.6619	4.2023	3.1545	1.7948	2.5984		3.8072	1.7834
H12	2.1901	2.7186	2.5129	1.1053	3.4995	3.6452	2.4830	1.7862	3.8036	1.7834	3.8072		4.3542
H13	2.1901	2.7186	2.5129	3.4995	1.1053	2.4830	3.6452	3.8036	1.7862	3.8072	1.7834	4.3542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.874	C1	N2	H7	108.874
C1	C4	H8	110.062	C1	C4	H10	111.008
C1	C4	H12	111.230	C1	C5	H9	110.062
C1	C5	H11	111.008	C1	C5	H13	111.230
N2	C1	H3	112.901	N2	C1	C4	108.563
N2	C1	C5	108.563	H3	C1	C4	107.720
H3	C1	C5	107.720	C4	C1	C5	111.411
H6	N2	H7	105.352	H8	C4	H10	108.820
H8	C4	H12	107.923	H9	C5	H11	108.820
H9	C5	H13	107.923	H10	C4	H12	107.696
H11	C5	H13	107.696

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

using model chemistry: PBEPBEultrafine/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	-0.001
2	N	-0.692
3	H	0.118
4	C	-0.471
5	C	-0.471
6	H	0.291
7	H	0.291
8	H	0.168
9	H	0.168
10	H	0.152
11	H	0.152
12	H	0.147
13	H	0.147

	x	y	z	Total
	0.973	0.936	0.000	1.350
CHELPG
AIM
ESP

	x	y	z
x	5.775	-0.522	0.000
y	-0.522	6.183	0.000
z	0.000	0.000	6.590

<r²>	93.826
(<r²>)^1/2	9.686

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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