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	hartrees
Energy at 0K	-174.502787
Energy at 298.15K	-174.513263
HF Energy	-174.502787
Nuclear repulsion energy	135.981605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3374	0.48
2	A'	3128	2991	56.55
3	A'	3113	2976	47.78
4	A'	3042	2908	6.12
5	A'	2961	2831	70.91
6	A'	1661	1588	34.22
7	A'	1517	1450	9.27
8	A'	1492	1426	3.38
9	A'	1421	1359	17.48
10	A'	1386	1325	17.70
11	A'	1217	1163	7.91
12	A'	1177	1125	16.04
13	A'	1008	963	3.12
14	A'	857	820	125.39
15	A'	834	797	1.67
16	A'	488	467	10.70
17	A'	375	358	0.10
18	A'	256	245	0.39
19	A"	3612	3453	0.04
20	A"	3124	2986	0.07
21	A"	3110	2973	20.62
22	A"	3039	2905	42.09
23	A"	1494	1428	0.16
24	A"	1485	1420	0.32
25	A"	1430	1367	18.14
26	A"	1392	1331	0.70
27	A"	1279	1223	0.19
28	A"	1049	1002	1.08
29	A"	974	931	0.13
30	A"	939	898	0.33
31	A"	418	399	6.16
32	A"	277	265	32.20
33	A"	194	186	4.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	0.219	0.000
N2	-0.907	1.057	0.000
H3	1.215	0.814	0.000
C4	0.291	-0.641	1.255
C5	0.291	-0.641	-1.255
H6	-0.922	1.657	-0.814
H7	-0.922	1.657	0.814
H8	-0.603	-1.265	1.280
H9	-0.603	-1.265	-1.280
H10	1.171	-1.285	1.285
H11	1.171	-1.285	-1.285
H12	0.298	-0.022	2.154
H13	0.298	-0.022	-2.154

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4624	1.0994	1.5217	1.5217	2.0506	2.0506	2.1539	2.1539	2.1648	2.1648	2.1678	2.1678
N2	1.4624		2.1361	2.4281	2.4281	1.0114	1.0114	2.6688	2.6688	3.3843	3.3843	2.6940	2.6940
H3	1.0994	2.1361		2.1327	2.1327	2.4376	2.4376	3.0444	3.0444	2.4618	2.4618	2.4863	2.4863
C4	1.5217	2.4281	2.1327		2.5109	3.3223	2.6366	1.0907	2.7597	1.0904	2.7646	1.0918	3.4657
C5	1.5217	2.4281	2.1327	2.5109		2.6366	3.3223	2.7597	1.0907	2.7646	1.0904	3.4657	1.0918
H6	2.0506	1.0114	2.4376	3.3223	2.6366		1.6274	3.6093	2.9768	4.1766	3.6416	3.6220	2.4712
H7	2.0506	1.0114	2.4376	2.6366	3.3223	1.6274		2.9768	3.6093	3.6416	4.1766	2.4712	3.6220
H8	2.1539	2.6688	3.0444	1.0907	2.7597	3.6093	2.9768		2.5594	1.7739	3.1186	1.7674	3.7619
H9	2.1539	2.6688	3.0444	2.7597	1.0907	2.9768	3.6093	2.5594		3.1186	1.7739	3.7619	1.7674
H10	2.1648	3.3843	2.4618	1.0904	2.7646	4.1766	3.6416	1.7739	3.1186		2.5704	1.7643	3.7668
H11	2.1648	3.3843	2.4618	2.7646	1.0904	3.6416	4.1766	3.1186	1.7739	2.5704		3.7668	1.7643
H12	2.1678	2.6940	2.4863	1.0918	3.4657	3.6220	2.4712	1.7674	3.7619	1.7643	3.7668		4.3089
H13	2.1678	2.6940	2.4863	3.4657	1.0918	2.4712	3.6220	3.7619	1.7674	3.7668	1.7643	4.3089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.652	C1	N2	H7	110.652
C1	C4	H8	109.977	C1	C4	H10	110.859
C1	C4	H12	111.026	C1	C5	H9	109.977
C1	C5	H11	110.859	C1	C5	H13	111.026
N2	C1	H3	112.215	N2	C1	C4	108.898
N2	C1	C5	108.898	H3	C1	C4	107.828
H3	C1	C5	107.828	C4	C1	C5	111.191
H6	N2	H7	107.124	H8	C4	H10	108.838
H8	C4	H12	108.156	H9	C5	H11	108.838
H9	C5	H13	108.156	H10	C4	H12	107.902
H11	C5	H13	107.902

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.017
2	N	-0.315
3	H	0.079
4	C	-0.274
5	C	-0.274
6	H	0.120
7	H	0.120
8	H	0.095
9	H	0.095
10	H	0.084
11	H	0.084
12	H	0.085
13	H	0.085

	x	y	z	Total
	0.928	0.842	0.000	1.253
CHELPG
AIM
ESP

	x	y	z
x	6.500	-0.421	0.000
y	-0.421	6.898	0.000
z	0.000	0.000	7.309

<r²>	92.812
(<r²>)^1/2	9.634

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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