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	hartrees
Energy at 0K	-32.201486
Energy at 298.15K	-32.211850
Nuclear repulsion energy	79.483856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3368	1.18
2	A'	3165	3030	76.55
3	A'	3147	3012	67.72
4	A'	3068	2937	5.97
5	A'	2987	2859	93.16
6	A'	1674	1602	41.12
7	A'	1502	1438	7.39
8	A'	1487	1423	5.80
9	A'	1407	1347	23.07
10	A'	1365	1306	16.41
11	A'	1197	1146	9.02
12	A'	1158	1108	33.45
13	A'	997	954	3.38
14	A'	882	844	121.33
15	A'	833	797	0.37
16	A'	452	432	12.83
17	A'	343	329	0.13
18	A'	262	251	0.28
19	A"	3616	3461	0.12
20	A"	3162	3027	0.34
21	A"	3143	3009	22.91
22	A"	3065	2934	51.45
23	A"	1483	1419	0.04
24	A"	1477	1414	0.28
25	A"	1422	1361	20.97
26	A"	1365	1307	0.06
27	A"	1254	1201	0.00
28	A"	1046	1001	0.64
29	A"	954	913	0.96
30	A"	913	874	1.60
31	A"	387	371	10.63
32	A"	287	274	40.04
33	A"	218	209	6.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.230	0.000
N2	-0.928	1.053	0.000
H3	1.223	0.844	0.000
C4	0.298	-0.644	1.264
C5	0.298	-0.644	-1.264
H6	-0.924	1.666	-0.817
H7	-0.924	1.666	0.817
H8	-0.601	-1.281	1.278
H9	-0.601	-1.281	-1.278
H10	1.190	-1.291	1.299
H11	1.190	-1.291	-1.299
H12	0.293	-0.026	2.179
H13	0.293	-0.026	-2.179

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4766	1.1106	1.5370	1.5370	2.0553	2.0553	2.1732	2.1732	2.1895	2.1895	2.1935	2.1935
N2	1.4766		2.1612	2.4455	2.4455	1.0218	1.0218	2.6802	2.6802	3.4152	3.4152	2.7204	2.7204
H3	1.1106	2.1612		2.1610	2.1610	2.4399	2.4399	3.0785	3.0785	2.4993	2.4993	2.5235	2.5235
C4	1.5370	2.4455	2.1610		2.5287	3.3411	2.6514	1.1019	2.7707	1.1022	2.7898	1.1037	3.4980
C5	1.5370	2.4455	2.1610	2.5287		2.6514	3.3411	2.7707	1.1019	2.7898	1.1022	3.4980	1.1037
H6	2.0553	1.0218	2.4399	3.3411	2.6514		1.6344	3.6298	2.9998	4.2057	3.6665	3.6495	2.4894
H7	2.0553	1.0218	2.4399	2.6514	3.3411	1.6344		2.9998	3.6298	3.6665	4.2057	2.4894	3.6495
H8	2.1732	2.6802	3.0785	1.1019	2.7707	3.6298	2.9998		2.5556	1.7914	3.1381	1.7849	3.7843
H9	2.1732	2.6802	3.0785	2.7707	1.1019	2.9998	3.6298	2.5556		3.1381	1.7914	3.7843	1.7849
H10	2.1895	3.4152	2.4993	1.1022	2.7898	4.2057	3.6665	1.7914	3.1381		2.5975	1.7828	3.8073
H11	2.1895	3.4152	2.4993	2.7898	1.1022	3.6665	4.2057	3.1381	1.7914	2.5975		3.8073	1.7828
H12	2.1935	2.7204	2.5235	1.1037	3.4980	3.6495	2.4894	1.7849	3.7843	1.7828	3.8073		4.3572
H13	2.1935	2.7204	2.5235	3.4980	1.1037	2.4894	3.6495	3.7843	1.7849	3.8073	1.7828	4.3572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.346	C1	N2	H7	109.346
C1	C4	H8	109.785	C1	C4	H10	111.050
C1	C4	H12	111.280	C1	C5	H9	109.785
C1	C5	H11	111.050	C1	C5	H13	111.280
N2	C1	H3	112.531	N2	C1	C4	108.470
N2	C1	C5	108.470	H3	C1	C4	108.341
H3	C1	C5	108.341	C4	C1	C5	110.701
H6	N2	H7	106.217	H8	C4	H10	108.738
H8	C4	H12	108.054	H9	C5	H11	108.738
H9	C5	H13	108.054	H10	C4	H12	107.839
H11	C5	H13	107.839

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

using model chemistry: B1B95/CEP-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	-0.015
2	N	-0.567
3	H	0.127
4	C	-0.466
5	C	-0.466
6	H	0.258
7	H	0.258
8	H	0.148
9	H	0.148
10	H	0.142
11	H	0.142
12	H	0.146
13	H	0.146

	x	y	z	Total
	1.103	0.989	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	5.494	-0.486	0.000
y	-0.486	5.753	0.000
z	0.000	0.000	6.407

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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