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	hartrees
Energy at 0K	-213.538184
Energy at 298.15K	-213.550713
Nuclear repulsion energy	192.775589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3438	1.19
2	A	3397	3362	5.44
3	A	3036	3004	43.32
4	A	3033	3002	36.37
5	A	3025	2993	75.82
6	A	3019	2988	13.66
7	A	2986	2955	38.44
8	A	2961	2930	38.64
9	A	2956	2925	13.49
10	A	2950	2920	26.39
11	A	2842	2813	88.53
12	A	1667	1650	38.51
13	A	1487	1471	19.89
14	A	1474	1459	6.10
15	A	1465	1450	1.85
16	A	1461	1446	1.41
17	A	1453	1438	1.68
18	A	1393	1378	10.70
19	A	1372	1358	1.54
20	A	1360	1346	12.20
21	A	1337	1323	1.69
22	A	1313	1300	0.62
23	A	1272	1259	4.54
24	A	1205	1192	0.57
25	A	1166	1154	2.44
26	A	1142	1130	4.84
27	A	1070	1059	2.48
28	A	1061	1050	11.26
29	A	945	935	0.23
30	A	919	910	7.11
31	A	907	898	34.84
32	A	901	892	20.51
33	A	836	827	84.32
34	A	784	776	4.43
35	A	473	468	7.61
36	A	405	400	0.59
37	A	353	350	0.72
38	A	278	275	18.62
39	A	258	255	3.08
40	A	228	226	10.96
41	A	209	207	26.96
42	A	114	113	4.10

Atom	x (Å)	y (Å)	z (Å)
N1	-2.012	-0.023	-0.190
H2	-2.811	-0.622	0.035
H3	-2.143	0.829	0.362
C4	-0.771	-0.692	0.232
H5	-0.653	-0.769	1.338
H6	-0.805	-1.727	-0.149
C7	1.739	-0.784	0.028
H8	1.889	-0.804	1.122
H9	1.687	-1.829	-0.318
H10	2.638	-0.331	-0.418
C11	0.575	1.460	0.107
H12	1.478	1.943	-0.301
H13	-0.290	2.050	-0.236
H14	0.631	1.536	1.207
C15	0.475	-0.002	-0.345
H16	0.359	-0.012	-1.445

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0232	1.0237	1.4714	2.1768	2.0887	3.8342	4.1891	4.1188	4.6663	2.9971	4.0071	2.6959	3.3716	2.4923	2.6827
H2	1.0232		1.6304	2.0504	2.5252	2.2981	4.5532	4.8272	4.6709	5.4759	3.9756	5.0082	3.6837	4.2278	3.3657	3.5510
H3	1.0237	1.6304		2.0521	2.3931	2.9301	4.2174	4.4157	4.7117	4.9814	2.8019	3.8455	2.2985	2.9845	2.8362	3.1985
C4	1.4714	2.0504	2.0521		1.1148	1.1036	2.5205	2.8072	2.7642	3.4897	2.5416	3.5046	2.8229	2.8068	1.5371	2.1332
H5	2.1768	2.5252	2.3931	1.1148		1.7753	2.7270	2.5509	3.0564	3.7558	2.8272	3.8181	3.2490	2.6411	2.1663	3.0559
H6	2.0887	2.2981	2.9301	1.1036	1.7753		2.7187	3.1179	2.4995	3.7249	3.4825	4.3241	3.8128	3.8137	2.1569	2.4437
C7	3.8342	4.5532	4.2174	2.5205	2.7270	2.7187		1.1037	1.1023	1.1015	2.5300	2.7595	3.4957	2.8286	1.5331	2.1615
H8	4.1891	4.8272	4.4157	2.8072	2.5509	3.1179	1.1037		1.7793	1.7767	2.8078	3.1205	3.8385	2.6576	2.1895	3.0910
H9	4.1188	4.6709	4.7117	2.7642	3.0564	2.4995	1.1023	1.7793		1.7779	3.4987	3.7782	4.3548	3.8428	2.1933	2.5172
H10	4.6663	5.4759	4.9814	3.4897	3.7558	3.7249	1.1015	1.7767	1.7779		2.7824	2.5555	3.7781	3.1869	2.1893	2.5202
C11	2.9971	3.9756	2.8019	2.5416	2.8272	3.4825	2.5300	2.8078	3.4987	2.7824		1.1017	1.1012	1.1048	1.5336	2.1500
H12	4.0071	5.0082	3.8455	3.5046	3.8181	4.3241	2.7595	3.1205	3.7782	2.5555	1.1017		1.7716	1.7772	2.1882	2.5263
H13	2.6959	3.6837	2.2985	2.8229	3.2490	3.8128	3.4957	3.8385	4.3548	3.7781	1.1012	1.7716		1.7878	2.1923	2.4766
H14	3.3716	4.2278	2.9845	2.8068	2.6411	3.8137	2.8286	2.6576	3.8428	3.1869	1.1048	1.7772	1.7878		2.1905	3.0829
C15	2.4923	3.3657	2.8362	1.5371	2.1663	2.1569	1.5331	2.1895	2.1933	2.1893	1.5336	2.1882	2.1923	2.1905		1.1058
H16	2.6827	3.5510	3.1985	2.1332	3.0559	2.4437	2.1615	3.0910	2.5172	2.5202	2.1500	2.5263	2.4766	3.0829	1.1058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.930	N1	C4	H6	107.560
N1	C4	C15	111.853	H2	N1	H3	105.594
H2	N1	C4	109.237	H3	N1	C4	109.350
C4	C15	C7	110.363	C4	C15	C11	111.725
C4	C15	H16	106.490	H5	C4	H6	106.311
H5	C4	C15	108.501	H6	C4	C15	108.410
C7	C15	C11	111.177	C7	C15	H16	108.914
H8	C7	H9	107.522	H8	C7	H10	107.356
H8	C7	C15	111.228	H9	C7	H10	107.552
H9	C7	C15	111.617	H10	C7	C15	111.351
C11	C15	H16	107.994	H12	C11	H13	107.070
H12	C11	H14	107.310	H12	C11	C15	111.211
H13	C11	H14	108.274	H13	C11	C15	111.566
H14	C11	C15	111.205

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

using model chemistry: PBEPBE/6-311G*

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	-0.726
2	H	0.314
3	H	0.313
4	C	-0.284
5	H	0.180
6	H	0.210
7	C	-0.629
8	H	0.205
9	H	0.213
10	H	0.216
11	C	-0.649
12	H	0.218
13	H	0.220
14	H	0.203
15	C	-0.215
16	H	0.210

	x	y	z	Total
	-0.351	-0.252	1.165	1.242
CHELPG
AIM
ESP

	x	y	z
x	9.305	-0.022	-0.037
y	-0.022	8.582	-0.012
z	-0.037	-0.012	7.450

<r²>	151.418
(<r²>)^1/2	12.305

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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