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	hartrees
Energy at 0K	-213.760115
Energy at 298.15K	-213.772831
HF Energy	-213.760115
Nuclear repulsion energy	193.594666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3486	2.73
2	A	3568	3399	0.15
3	A	3140	2991	43.37
4	A	3138	2989	27.81
5	A	3128	2980	71.58
6	A	3122	2974	15.49
7	A	3095	2948	35.66
8	A	3070	2924	15.32
9	A	3050	2906	31.14
10	A	3044	2900	34.87
11	A	2963	2823	76.76
12	A	1674	1595	47.84
13	A	1529	1456	19.15
14	A	1516	1444	7.96
15	A	1510	1439	1.25
16	A	1504	1433	3.33
17	A	1493	1422	1.14
18	A	1444	1375	14.09
19	A	1430	1362	1.79
20	A	1417	1350	12.12
21	A	1378	1312	0.93
22	A	1352	1288	0.16
23	A	1325	1262	6.91
24	A	1236	1177	0.09
25	A	1206	1149	1.07
26	A	1178	1122	4.59
27	A	1112	1059	22.64
28	A	1098	1046	1.49
29	A	980	933	0.36
30	A	951	906	0.31
31	A	936	892	1.85
32	A	928	884	29.77
33	A	833	794	106.23
34	A	806	768	20.82
35	A	492	469	7.19
36	A	425	405	0.52
37	A	375	357	0.42
38	A	277	264	23.47
39	A	274	261	0.87
40	A	232	221	13.86
41	A	215	205	20.57
42	A	111	106	2.91

Atom	x (Å)	y (Å)	z (Å)
N1	-2.016	-0.021	-0.186
H2	-2.821	-0.595	0.046
H3	-2.143	0.860	0.303
C4	-0.775	-0.680	0.234
H5	-0.667	-0.739	1.332
H6	-0.814	-1.712	-0.133
C7	1.727	-0.798	0.026
H8	1.872	-0.813	1.114
H9	1.659	-1.836	-0.317
H10	2.623	-0.355	-0.421
C11	0.598	1.456	0.108
H12	1.511	1.910	-0.288
H13	-0.243	2.063	-0.240
H14	0.644	1.521	1.204
C15	0.473	-0.002	-0.346
H16	0.361	-0.011	-1.437

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0151	1.0156	1.4666	2.1544	2.0751	3.8287	4.1756	4.1009	4.6567	3.0170	4.0232	2.7369	3.3744	2.4941	2.6863
H2	1.0151		1.6253	2.0559	2.5124	2.3035	4.5522	4.8175	4.6627	5.4685	3.9870	5.0155	3.7135	4.2212	3.3693	3.5590
H3	1.0156	1.6253		2.0603	2.4065	2.9270	4.2185	4.4241	4.7013	4.9703	2.8112	3.8476	2.3129	3.0022	2.8288	3.1707
C4	1.4666	2.0559	2.0603		1.1049	1.0961	2.5135	2.7926	2.7506	3.4755	2.5422	3.4944	2.8340	2.7922	1.5340	2.1292
H5	2.1544	2.5124	2.4065	1.1049		1.7653	2.7277	2.5496	3.0555	3.7473	2.8131	3.7932	3.2404	2.6152	2.1581	3.0428
H6	2.0751	2.3035	2.9270	1.0961	1.7653		2.7051	3.0947	2.4831	3.7060	3.4765	4.3073	3.8193	3.7897	2.1506	2.4446
C7	3.8287	4.5522	4.2185	2.5135	2.7277	2.7051		1.0970	1.0955	1.0946	2.5220	2.7348	3.4837	2.8166	1.5312	2.1513
H8	4.1756	4.8175	4.4241	2.7926	2.5496	3.0947	1.0970		1.7716	1.7685	2.7897	3.0843	3.8182	2.6387	2.1784	3.0717
H9	4.1009	4.6627	4.7013	2.7506	3.0555	2.4831	1.0955	1.7716		1.7696	3.4845	3.7491	4.3387	3.8221	2.1842	2.5040
H10	4.6567	5.4685	4.9703	3.4755	3.7473	3.7060	1.0946	1.7685	1.7696		2.7673	2.5266	3.7538	3.1734	2.1799	2.5034
C11	3.0170	3.9870	2.8112	2.5422	2.8131	3.4765	2.5220	2.7897	3.4845	2.7673		1.0947	1.0942	1.0981	1.5320	2.1441
H12	4.0232	5.0155	3.8476	3.4944	3.7932	4.3073	2.7348	3.0843	3.7491	2.5266	1.0947		1.7618	1.7690	2.1770	2.5171
H13	2.7369	3.7135	2.3129	2.8340	3.2404	3.8193	3.4837	3.8182	4.3387	3.7538	1.0942	1.7618		1.7790	2.1881	2.4698
H14	3.3744	4.2212	3.0022	2.7922	2.6152	3.7897	2.8166	2.6387	3.8221	3.1734	1.0981	1.7690	1.7790		2.1790	3.0661
C15	2.4941	3.3693	2.8288	1.5340	2.1581	2.1506	1.5312	2.1784	2.1842	2.1799	1.5320	2.1770	2.1881	2.1790		1.0976
H16	2.6863	3.5590	3.1707	2.1292	3.0428	2.4446	2.1513	3.0717	2.5040	2.5034	2.1441	2.5171	2.4698	3.0661	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.060	N1	C4	H6	107.256
N1	C4	C15	112.425	H2	N1	H3	106.330
H2	N1	C4	110.548	H3	N1	C4	110.893
C4	C15	C7	110.168	C4	C15	C11	112.020
C4	C15	H16	106.836	H5	C4	H6	106.652
H5	C4	C15	108.635	H6	C4	C15	108.558
C7	C15	C11	110.833	C7	C15	H16	108.720
H8	C7	H9	107.809	H8	C7	H10	107.594
H8	C7	C15	110.883	H9	C7	H10	107.807
H9	C7	C15	111.437	H10	C7	C15	111.143
C11	C15	H16	108.107	H12	C11	H13	107.203
H12	C11	H14	107.555	H12	C11	C15	110.849
H13	C11	H14	108.487	H13	C11	C15	111.770
H14	C11	C15	110.805

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.628
2	H	0.292
3	H	0.287
4	C	-0.330
5	H	0.127
6	H	0.140
7	C	-0.574
8	H	0.153
9	H	0.151
10	H	0.154
11	C	-0.579
12	H	0.155
13	H	0.153
14	H	0.153
15	C	0.186
16	H	0.159

	x	y	z	Total
	-0.131	-0.203	1.203	1.227
CHELPG
AIM
ESP

	x	y	z
x	9.107	-0.055	0.077
y	-0.055	8.492	-0.090
z	0.077	-0.090	7.802

<r²>	150.432
(<r²>)^1/2	12.265

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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