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	hartrees
Energy at 0K	-213.816574
Energy at 298.15K	-213.829230
Nuclear repulsion energy	193.037280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3435	0.22
2	A	3495	3358	1.83
3	A	3113	2991	38.70
4	A	3110	2988	36.82
5	A	3102	2980	69.76
6	A	3096	2974	10.23
7	A	3060	2940	36.72
8	A	3038	2919	31.67
9	A	3032	2914	10.10
10	A	3028	2910	26.98
11	A	2928	2814	77.98
12	A	1669	1604	26.49
13	A	1530	1470	10.82
14	A	1520	1460	1.96
15	A	1517	1458	2.24
16	A	1508	1449	1.81
17	A	1502	1443	0.97
18	A	1443	1387	11.05
19	A	1425	1369	0.57
20	A	1414	1359	5.70
21	A	1383	1329	2.35
22	A	1354	1300	0.12
23	A	1318	1266	8.46
24	A	1235	1187	0.25
25	A	1198	1151	2.44
26	A	1175	1129	4.41
27	A	1090	1047	2.53
28	A	1083	1041	12.15
29	A	971	933	0.19
30	A	940	903	6.01
31	A	935	898	13.96
32	A	926	890	23.08
33	A	849	816	99.88
34	A	797	766	4.45
35	A	483	464	6.92
36	A	416	399	0.63
37	A	362	348	0.46
38	A	279	268	21.90
39	A	266	256	1.57
40	A	235	225	15.56
41	A	220	211	18.12
42	A	115	111	4.75

Atom	x (Å)	y (Å)	z (Å)
N1	-2.015	-0.025	-0.194
H2	-2.815	-0.601	0.057
H3	-2.137	0.850	0.310
C4	-0.777	-0.683	0.239
H5	-0.664	-0.743	1.339
H6	-0.810	-1.718	-0.124
C7	1.733	-0.795	0.024
H8	1.883	-0.820	1.110
H9	1.672	-1.832	-0.327
H10	2.627	-0.345	-0.421
C11	0.591	1.460	0.110
H12	1.488	1.929	-0.308
H13	-0.269	2.054	-0.218
H14	0.660	1.531	1.203
C15	0.472	-0.002	-0.343
H16	0.356	-0.010	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0170	1.0171	1.4681	2.1661	2.0792	3.8332	4.1870	4.1082	4.6589	3.0145	4.0127	2.7149	3.3955	2.4919	2.6759
H2	1.0170		1.6215	2.0477	2.5078	2.3017	4.5524	4.8194	4.6681	5.4687	3.9808	5.0046	3.6885	4.2347	3.3648	3.5532
H3	1.0171	1.6215		2.0511	2.4017	2.9229	4.2155	4.4264	4.7017	4.9659	2.8021	3.8322	2.2842	3.0142	2.8214	3.1619
C4	1.4681	2.0477	2.0511		1.1069	1.0968	2.5220	2.8022	2.7633	3.4838	2.5458	3.5003	2.8211	2.8098	1.5373	2.1305
H5	2.1661	2.5078	2.4017	1.1069		1.7639	2.7351	2.5585	3.0688	3.7534	2.8178	3.8057	3.2254	2.6348	2.1608	3.0450
H6	2.0792	2.3017	2.9229	1.0968	1.7639		2.7096	3.0955	2.4929	3.7129	3.4806	4.3142	3.8111	3.8045	2.1530	2.4481
C7	3.8332	4.5524	4.2155	2.5220	2.7351	2.7096		1.0971	1.0957	1.0950	2.5300	2.7553	3.4906	2.8200	1.5345	2.1548
H8	4.1870	4.8194	4.4264	2.8022	2.5585	3.0955	1.0971		1.7701	1.7676	2.8058	3.1186	3.8282	2.6516	2.1845	3.0770
H9	4.1082	4.6681	4.7017	2.7633	3.0688	2.4929	1.0957	1.7701		1.7693	3.4922	3.7650	4.3444	3.8300	2.1879	2.5056
H10	4.6589	5.4687	4.9659	3.4838	3.7534	3.7129	1.0950	1.7676	1.7693		2.7728	2.5459	3.7659	3.1662	2.1835	2.5100
C11	3.0145	3.9808	2.8021	2.5458	2.8178	3.4806	2.5300	2.8058	3.4922	2.7728		1.0952	1.0946	1.0979	1.5352	2.1453
H12	4.0127	5.0046	3.8322	3.5003	3.8057	4.3142	2.7553	3.1186	3.7650	2.5459	1.0952		1.7634	1.7683	2.1821	2.5123
H13	2.7149	3.6885	2.2842	2.8211	3.2254	3.8111	3.4906	3.8282	4.3444	3.7659	1.0946	1.7634		1.7766	2.1887	2.4758
H14	3.3955	4.2347	3.0142	2.8098	2.6348	3.8045	2.8200	2.6516	3.8300	3.1662	1.0979	1.7683	1.7766		2.1850	3.0701
C15	2.4919	3.3648	2.8214	1.5373	2.1608	2.1530	1.5345	2.1845	2.1879	2.1835	1.5352	2.1821	2.1887	2.1850		1.0983
H16	2.6759	3.5532	3.1619	2.1305	3.0450	2.4481	2.1548	3.0770	2.5056	2.5100	2.1453	2.5123	2.4758	3.0701	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.798	N1	C4	H6	107.432
N1	C4	C15	112.005	H2	N1	H3	105.726
H2	N1	C4	109.635	H3	N1	C4	109.918
C4	C15	C7	110.375	C4	C15	C11	111.905
C4	C15	H16	106.690	H5	C4	H6	106.334
H5	C4	C15	108.511	H6	C4	C15	108.485
C7	C15	C11	111.015	C7	C15	H16	108.728
H8	C7	H9	107.654	H8	C7	H10	107.483
H8	C7	C15	111.132	H9	C7	H10	107.727
H9	C7	C15	111.485	H10	C7	C15	111.171
C11	C15	H16	107.955	H12	C11	H13	107.280
H12	C11	H14	107.472	H12	C11	C15	111.002
H13	C11	H14	108.255	H13	C11	C15	111.573
H14	C11	C15	111.076

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: B3LYP/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	N	-0.606
2	H	0.235
3	H	0.236
4	C	-0.043
5	H	0.067
6	H	0.093
7	C	-0.313
8	H	0.097
9	H	0.097
10	H	0.099
11	C	-0.320
12	H	0.101
13	H	0.104
14	H	0.093
15	C	-0.038
16	H	0.098

	x	y	z	Total
	-0.245	-0.160	1.185	1.221
CHELPG
AIM
ESP

	x	y	z
x	8.438	-0.000	-0.024
y	-0.000	7.744	0.040
z	-0.024	0.040	6.656

<r²>	150.899
(<r²>)^1/2	12.284

All results from a given calculation for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)