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	hartrees
Energy at 0K	-32.156077
Energy at 298.15K	-32.166299
Nuclear repulsion energy	79.207113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3432	0.59
2	A'	3171	3037	106.05
3	A'	3151	3017	93.24
4	A'	3059	2929	8.38
5	A'	2959	2834	127.16
6	A'	1676	1605	52.61
7	A'	1514	1450	11.85
8	A'	1499	1435	7.44
9	A'	1421	1360	23.54
10	A'	1375	1317	35.76
11	A'	1222	1171	14.54
12	A'	1170	1120	18.13
13	A'	1003	961	1.94
14	A'	837	802	0.39
15	A'	593	568	256.27
16	A'	459	439	30.73
17	A'	345	330	0.18
18	A'	256	245	0.16
19	A"	3721	3563	0.25
20	A"	3166	3032	0.83
21	A"	3146	3012	30.70
22	A"	3055	2926	64.18
23	A"	1496	1432	0.19
24	A"	1488	1425	2.33
25	A"	1416	1356	31.68
26	A"	1394	1335	0.00
27	A"	1245	1192	1.43
28	A"	1027	983	0.02
29	A"	973	932	0.43
30	A"	933	894	2.96
31	A"	390	373	7.33
32	A"	253	242	32.36
33	A"	208	200	14.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.232	0.000
N2	-0.913	1.067	0.000
H3	1.236	0.843	0.000
C4	0.305	-0.644	1.271
C5	0.305	-0.644	-1.271
H6	-1.076	1.604	-0.849
H7	-1.076	1.604	0.849
H8	-0.589	-1.287	1.276
H9	-0.589	-1.287	-1.276
H10	1.204	-1.282	1.310
H11	1.204	-1.282	-1.310
H12	0.290	-0.024	2.184
H13	0.290	-0.024	-2.184

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4763	1.1133	1.5439	1.5439	2.1232	2.1232	2.1765	2.1765	2.1947	2.1947	2.1992	2.1992
N2	1.4763		2.1604	2.4546	2.4546	1.0173	1.0173	2.6964	2.6964	3.4221	3.4221	2.7211	2.7211
H3	1.1133	2.1604		2.1665	2.1665	2.5775	2.5775	3.0819	3.0819	2.4965	2.4965	2.5334	2.5334
C4	1.5439	2.4546	2.1665		2.5423	3.3841	2.6716	1.1017	2.7755	1.1026	2.8068	1.1040	3.5107
C5	1.5439	2.4546	2.1665	2.5423		2.6716	3.3841	2.7755	1.1017	2.8068	1.1026	3.5107	1.1040
H6	2.1232	1.0173	2.5775	3.3841	2.6716		1.6970	3.6200	2.9619	4.2641	3.7061	3.7026	2.5092
H7	2.1232	1.0173	2.5775	2.6716	3.3841	1.6970		2.9619	3.6200	3.7061	4.2641	2.5092	3.7026
H8	2.1765	2.6964	3.0819	1.1017	2.7755	3.6200	2.9619		2.5525	1.7938	3.1475	1.7868	3.7872
H9	2.1765	2.6964	3.0819	2.7755	1.1017	2.9619	3.6200	2.5525		3.1475	1.7938	3.7872	1.7868
H10	2.1947	3.4221	2.4965	1.1026	2.8068	4.2641	3.7061	1.7938	3.1475		2.6205	1.7841	3.8250
H11	2.1947	3.4221	2.4965	2.8068	1.1026	3.7061	4.2641	3.1475	1.7938	2.6205		3.8250	1.7841
H12	2.1992	2.7211	2.5334	1.1040	3.5107	3.7026	2.5092	1.7868	3.7872	1.7841	3.8250		4.3685
H13	2.1992	2.7211	2.5334	3.5107	1.1040	2.5092	3.7026	3.7872	1.7868	3.8250	1.7841	4.3685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	115.505	C1	N2	H7	115.505
C1	C4	H8	109.568	C1	C4	H10	110.942
C1	C4	H12	111.224	C1	C5	H9	109.568
C1	C5	H11	110.942	C1	C5	H13	111.224
N2	C1	H3	112.321	N2	C1	C4	108.704
N2	C1	C5	108.704	H3	C1	C4	108.144
H3	C1	C5	108.144	C4	C1	C5	110.839
H6	N2	H7	113.034	H8	C4	H10	108.929
H8	C4	H12	108.202	H9	C5	H11	108.929
H9	C5	H13	108.202	H10	C4	H12	107.899
H11	C5	H13	107.899

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	0.003
2	N	-0.570
3	H	0.125
4	C	-0.449
5	C	-0.449
6	H	0.249
7	H	0.249
8	H	0.147
9	H	0.147
10	H	0.134
11	H	0.134
12	H	0.139
13	H	0.139

	x	y	z	Total
	0.821	0.929	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	5.405	-0.516	0.000
y	-0.516	5.435	0.000
z	0.000	0.000	6.203

<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)