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	hartrees
Energy at 0K	-213.805004
Energy at 298.15K	-213.817620
Nuclear repulsion energy	194.015648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3457	0.69
2	A	3517	3382	0.27
3	A	3104	2985	37.18
4	A	3102	2983	28.35
5	A	3093	2975	63.22
6	A	3088	2969	10.65
7	A	3055	2937	33.11
8	A	3030	2914	31.15
9	A	3024	2908	14.71
10	A	3020	2904	23.66
11	A	2931	2818	69.74
12	A	1652	1589	29.80
13	A	1508	1451	16.05
14	A	1498	1440	3.94
15	A	1496	1438	2.12
16	A	1486	1429	1.80
17	A	1480	1423	1.15
18	A	1424	1370	10.06
19	A	1404	1350	1.45
20	A	1393	1339	9.57
21	A	1369	1317	0.84
22	A	1342	1290	0.14
23	A	1306	1256	4.78
24	A	1228	1181	0.33
25	A	1194	1148	1.45
26	A	1168	1123	3.80
27	A	1090	1048	15.99
28	A	1086	1045	3.47
29	A	967	930	0.34
30	A	940	904	1.60
31	A	926	890	8.82
32	A	918	883	24.82
33	A	835	803	94.92
34	A	801	770	6.65
35	A	482	463	6.19
36	A	408	392	0.52
37	A	356	342	0.17
38	A	268	258	12.43
39	A	258	249	0.98
40	A	227	218	6.00
41	A	207	199	28.03
42	A	117	112	4.01

Atom	x (Å)	y (Å)	z (Å)
N1	-2.006	-0.026	-0.193
H2	-2.805	-0.599	0.048
H3	-2.135	0.854	0.289
C4	-0.772	-0.674	0.242
H5	-0.661	-0.721	1.338
H6	-0.802	-1.709	-0.110
C7	1.720	-0.795	0.021
H8	1.869	-0.821	1.105
H9	1.655	-1.828	-0.330
H10	2.613	-0.349	-0.422
C11	0.593	1.451	0.109
H12	1.489	1.915	-0.309
H13	-0.261	2.048	-0.213
H14	0.666	1.518	1.200
C15	0.469	-0.001	-0.341
H16	0.350	-0.010	-1.430

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0119	1.0122	1.4601	2.1533	2.0707	3.8106	4.1629	4.0822	4.6357	3.0048	3.9995	2.7106	3.3859	2.4799	2.6615
H2	1.0119		1.6184	2.0437	2.5055	2.2954	4.5293	4.7968	4.6411	5.4437	3.9688	4.9883	3.6803	4.2256	3.3509	3.5337
H3	1.0122	1.6184		2.0484	2.3987	2.9166	4.2014	4.4159	4.6836	4.9490	2.7982	3.8227	2.2776	3.0191	2.8127	3.1432
C4	1.4601	2.0437	2.0484		1.1029	1.0935	2.5046	2.7819	2.7469	3.4644	2.5291	3.4812	2.8070	2.7909	1.5276	2.1206
H5	2.1533	2.5055	2.3987	1.1029		1.7591	2.7220	2.5424	3.0608	3.7354	2.7928	3.7794	3.1994	2.6062	2.1486	3.0320
H6	2.0707	2.2954	2.9166	1.0935	1.7591		2.6858	3.0655	2.4693	3.6889	3.4611	4.2921	3.7974	3.7792	2.1414	2.4408
C7	3.8106	4.5293	4.2014	2.5046	2.7220	2.6858		1.0940	1.0926	1.0919	2.5142	2.7402	3.4736	2.8012	1.5251	2.1446
H8	4.1629	4.7968	4.4159	2.7819	2.5424	3.0655	1.0940		1.7653	1.7627	2.7893	3.1036	3.8092	2.6315	2.1730	3.0643
H9	4.0822	4.6411	4.6836	2.7469	3.0608	2.4693	1.0926	1.7653		1.7644	3.4738	3.7466	4.3252	3.8086	2.1772	2.4933
H10	4.6357	5.4437	4.9490	3.4644	3.7354	3.6889	1.0919	1.7627	1.7644		2.7567	2.5303	3.7484	3.1465	2.1729	2.5000
C11	3.0048	3.9688	2.7982	2.5291	2.7928	3.4611	2.5142	2.7893	3.4738	2.7567		1.0921	1.0916	1.0947	1.5255	2.1359
H12	3.9995	4.9883	3.8227	3.4812	3.7794	4.2921	2.7402	3.1036	3.7466	2.5303	1.0921		1.7578	1.7635	2.1711	2.5017
H13	2.7106	3.6803	2.2776	2.8070	3.1994	3.7974	3.4736	3.8092	4.3252	3.7484	1.0916	1.7578		1.7717	2.1798	2.4679
H14	3.3859	4.2256	3.0191	2.7909	2.6062	3.7792	2.8012	2.6315	3.8086	3.1465	1.0947	1.7635	1.7717		2.1727	3.0575
C15	2.4799	3.3509	2.8127	1.5276	2.1486	2.1414	1.5251	2.1730	2.1772	2.1729	1.5255	2.1711	2.1798	2.1727		1.0953
H16	2.6615	3.5337	3.1432	2.1206	3.0320	2.4408	2.1446	3.0643	2.4933	2.5000	2.1359	2.5017	2.4679	3.0575	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.574	N1	C4	H6	107.495
N1	C4	C15	112.184	H2	N1	H3	106.173
H2	N1	C4	110.206	H3	N1	C4	110.585
C4	C15	C7	110.265	C4	C15	C11	111.863
C4	C15	H16	106.742	H5	C4	H6	106.425
H5	C4	C15	108.456	H6	C4	C15	108.433
C7	C15	C11	111.010	C7	C15	H16	108.749
H8	C7	H9	107.678	H8	C7	H10	107.489
H8	C7	C15	111.067	H9	C7	H10	107.749
H9	C7	C15	111.488	H10	C7	C15	111.184
C11	C15	H16	108.046	H12	C11	H13	107.218
H12	C11	H14	107.495	H12	C11	C15	110.995
H13	C11	H14	108.260	H13	C11	C15	111.726
H14	C11	C15	110.961

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

using model chemistry: B3PW91/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	N	-0.316
2	H	0.122
3	H	0.125
4	C	-0.071
5	H	0.060
6	H	0.081
7	C	-0.285
8	H	0.081
9	H	0.088
10	H	0.091
11	C	-0.291
12	H	0.091
13	H	0.091
14	H	0.082
15	C	-0.029
16	H	0.081

<r²>	149.764
(<r²>)^1/2	12.238

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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