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	hartrees
Energy at 0K	-212.561287
Energy at 298.15K	-212.573865
Nuclear repulsion energy	193.025099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3416	0.23
2	A	3455	3321	1.02
3	A	3131	3010	24.20
4	A	3122	3001	54.60
5	A	3116	2995	38.24
6	A	3109	2988	12.54
7	A	3085	2965	21.15
8	A	3073	2954	6.30
9	A	3043	2925	20.03
10	A	3039	2921	24.89
11	A	2934	2820	75.26
12	A	1719	1652	24.25
13	A	1576	1515	19.81
14	A	1562	1502	6.66
15	A	1553	1493	3.15
16	A	1550	1490	1.00
17	A	1539	1479	0.99
18	A	1457	1401	16.07
19	A	1432	1376	13.16
20	A	1421	1366	2.14
21	A	1404	1350	5.62
22	A	1371	1318	1.99
23	A	1337	1285	5.01
24	A	1259	1210	0.85
25	A	1216	1169	4.29
26	A	1178	1132	4.69
27	A	1098	1055	7.21
28	A	1085	1043	12.06
29	A	993	954	0.36
30	A	960	923	3.21
31	A	938	902	1.25
32	A	908	873	5.82
33	A	808	776	8.41
34	A	670	644	190.58
35	A	487	469	11.42
36	A	414	398	0.87
37	A	363	349	0.45
38	A	294	283	5.98
39	A	263	253	1.92
40	A	238	229	0.76
41	A	175	168	49.11
42	A	111	107	15.65

Atom	x (Å)	y (Å)	z (Å)
N1	-2.002	-0.026	-0.158
H2	-2.808	-0.654	-0.165
H3	-2.203	0.790	0.421
C4	-0.754	-0.706	0.237
H5	-0.607	-0.783	1.333
H6	-0.792	-1.730	-0.157
C7	1.756	-0.760	0.034
H8	1.871	-0.762	1.127
H9	1.720	-1.802	-0.310
H10	2.643	-0.286	-0.402
C11	0.545	1.461	0.102
H12	1.421	1.966	-0.324
H13	-0.352	2.000	-0.224
H14	0.619	1.511	1.197
C15	0.478	-0.003	-0.363
H16	0.356	-0.019	-1.454

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0209	1.0210	1.4754	2.1782	2.0896	3.8340	4.1471	4.1268	4.6593	2.9610	3.9641	2.6136	3.3277	2.4891	2.6913
H2	1.0209		1.6720	2.0934	2.6659	2.2847	4.5690	4.8555	4.6729	5.4684	3.9727	4.9766	3.6155	4.2764	3.3555	3.4747
H3	1.0210	1.6720		2.0911	2.4201	2.9454	4.2691	4.4168	4.7583	5.0319	2.8463	3.8817	2.3027	3.0144	2.9037	3.2743
C4	1.4754	2.0934	2.0911		1.1084	1.0975	2.5186	2.7726	2.7603	3.4823	2.5303	3.4906	2.7740	2.7793	1.5405	2.1363
H5	2.1782	2.6659	2.4201	1.1084		1.7748	2.6959	2.4867	3.0245	3.7172	2.8071	3.7966	3.1990	2.6051	2.1591	3.0458
H6	2.0896	2.2847	2.9454	1.0975	1.7748		2.7330	3.1112	2.5176	3.7348	3.4694	4.3108	3.7558	3.7855	2.1540	2.4344
C7	3.8340	4.5690	4.2691	2.5186	2.6959	2.7330		1.0985	1.0978	1.0967	2.5309	2.7697	3.4824	2.7934	1.5374	2.1727
H8	4.1471	4.8555	4.4168	2.7726	2.4867	3.1112	1.0985		1.7799	1.7771	2.7846	3.1224	3.7943	2.5963	2.1763	3.0830
H9	4.1268	4.6729	4.7583	2.7603	3.0245	2.5176	1.0978	1.7799		1.7779	3.4926	3.7797	4.3306	3.8026	2.1868	2.5188
H10	4.6593	5.4684	5.0319	3.4823	3.7172	3.7348	1.0967	1.7771	1.7779		2.7764	2.5631	3.7720	3.1435	2.1839	2.5313
C11	2.9610	3.9727	2.8463	2.5303	2.8071	3.4694	2.5309	2.7846	3.4926	2.7764		1.0970	1.0958	1.0993	1.5371	2.1557
H12	3.9641	4.9766	3.8817	3.4906	3.7966	4.3108	2.7697	3.1224	3.7797	2.5631	1.0970		1.7764	1.7787	2.1828	2.5200
H13	2.6136	3.6155	2.3027	2.7740	3.1990	3.7558	3.4824	3.7943	4.3306	3.7720	1.0958	1.7764		1.7895	2.1721	2.4682
H14	3.3277	4.2764	3.0144	2.7793	2.6051	3.7855	2.7934	2.5963	3.8026	3.1435	1.0993	1.7787	1.7895		2.1783	3.0724
C15	2.4891	3.3555	2.9037	1.5405	2.1591	2.1540	1.5374	2.1763	2.1868	2.1839	1.5371	2.1828	2.1721	2.1783		1.0979
H16	2.6913	3.4747	3.2743	2.1363	3.0458	2.4344	2.1727	3.0830	2.5188	2.5313	2.1557	2.5200	2.4682	3.0724	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.173	N1	C4	H6	107.705
N1	C4	C15	111.224	H2	N1	H3	109.931
H2	N1	C4	112.714	H3	N1	C4	112.511
C4	C15	C7	109.822	C4	C15	C11	110.605
C4	C15	H16	106.934	H5	C4	H6	107.136
H5	C4	C15	108.084	H6	C4	C15	108.300
C7	C15	C11	110.807	C7	C15	H16	109.946
H8	C7	H9	108.266	H8	C7	H10	108.105
H8	C7	C15	110.193	H9	C7	H10	108.221
H9	C7	C15	111.061	H10	C7	C15	110.894
C11	C15	H16	108.641	H12	C11	H13	108.212
H12	C11	H14	108.165	H12	C11	C15	110.820
H13	C11	H14	109.216	H13	C11	C15	110.046
H14	C11	C15	110.324

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

using model chemistry: B3PW91/3-21G

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	-0.697
2	H	0.280
3	H	0.281
4	C	-0.235
5	H	0.174
6	H	0.213
7	C	-0.596
8	H	0.200
9	H	0.202
10	H	0.208
11	C	-0.598
12	H	0.206
13	H	0.214
14	H	0.193
15	C	-0.271
16	H	0.225

	x	y	z	Total
	-0.595	-0.430	1.119	1.338
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	150.008
(<r²>)^1/2	12.248

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

using model chemistry: B3PW91/3-21G

States and conformations

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