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	hartrees
Energy at 0K	-213.519859
Energy at 298.15K	-213.532348
Nuclear repulsion energy	192.361640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3479	1.03
2	A	3429	3390	1.35
3	A	3051	3016	45.21
4	A	3050	3015	18.92
5	A	3040	3005	61.16
6	A	3036	3001	12.12
7	A	2999	2965	34.08
8	A	2969	2936	34.22
9	A	2965	2931	17.02
10	A	2960	2926	31.29
11	A	2860	2827	83.41
12	A	1615	1597	40.44
13	A	1470	1454	20.01
14	A	1460	1443	6.17
15	A	1454	1437	2.30
16	A	1447	1431	1.99
17	A	1440	1424	1.89
18	A	1381	1365	15.41
19	A	1362	1346	0.52
20	A	1352	1336	10.49
21	A	1324	1309	1.90
22	A	1297	1282	0.71
23	A	1262	1247	8.18
24	A	1188	1175	0.20
25	A	1157	1144	1.13
26	A	1132	1119	4.43
27	A	1059	1047	16.48
28	A	1056	1044	5.40
29	A	940	929	0.40
30	A	915	905	0.86
31	A	901	890	4.97
32	A	889	879	21.87
33	A	806	796	102.39
34	A	778	769	19.47
35	A	472	467	7.13
36	A	403	399	0.49
37	A	353	349	0.42
38	A	268	265	19.87
39	A	257	254	0.81
40	A	228	225	15.69
41	A	212	210	18.31
42	A	116	115	3.93

Atom	x (Å)	y (Å)	z (Å)
N1	-2.021	-0.028	-0.195
H2	-2.832	-0.602	0.051
H3	-2.148	0.872	0.277
C4	-0.778	-0.679	0.247
H5	-0.662	-0.722	1.355
H6	-0.811	-1.726	-0.107
C7	1.733	-0.801	0.020
H8	1.887	-0.825	1.114
H9	1.668	-1.845	-0.333
H10	2.634	-0.351	-0.431
C11	0.598	1.461	0.111
H12	1.504	1.930	-0.309
H13	-0.263	2.068	-0.216
H14	0.670	1.527	1.213
C15	0.472	-0.002	-0.345
H16	0.349	-0.010	-1.445

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0235	1.0242	1.4721	2.1756	2.0870	3.8397	4.1979	4.1146	4.6727	3.0284	4.0344	2.7360	3.4125	2.4985	2.6798
H2	1.0235		1.6406	2.0653	2.5346	2.3179	4.5702	4.8421	4.6841	5.4933	4.0031	5.0343	3.7150	4.2600	3.3820	3.5650
H3	1.0242	1.6406		2.0705	2.4315	2.9469	4.2348	4.4565	4.7239	4.9867	2.8134	3.8473	2.2863	3.0412	2.8316	3.1590
C4	1.4721	2.0653	2.0705		1.1156	1.1050	2.5243	2.8056	2.7700	3.4938	2.5480	3.5105	2.8335	2.8101	1.5399	2.1397
H5	2.1756	2.5346	2.4315	1.1156		1.7800	2.7441	2.5622	3.0886	3.7676	2.8109	3.8071	3.2269	2.6174	2.1670	3.0612
H6	2.0870	2.3179	2.9469	1.1050	1.7800		2.7104	3.0951	2.4918	3.7237	3.4913	4.3320	3.8350	3.8098	2.1626	2.4658
C7	3.8397	4.5702	4.2348	2.5243	2.7441	2.7104		1.1054	1.1039	1.1031	2.5330	2.7603	3.5036	2.8235	1.5368	2.1649
H8	4.1979	4.8421	4.4565	2.8056	2.5622	3.0951	1.1054		1.7838	1.7807	2.8095	3.1241	3.8420	2.6492	2.1920	3.0945
H9	4.1146	4.6841	4.7239	2.7700	3.0886	2.4918	1.1039	1.7838		1.7825	3.5033	3.7788	4.3653	3.8408	2.1970	2.5185
H10	4.6727	5.4933	4.9867	3.4938	3.7676	3.7237	1.1031	1.7807	1.7825		2.7791	2.5483	3.7805	3.1754	2.1914	2.5230
C11	3.0284	4.0031	2.8134	2.5480	2.8109	3.4913	2.5330	2.8095	3.5033	2.7791		1.1034	1.1031	1.1063	1.5373	2.1558
H12	4.0344	5.0343	3.8473	3.5105	3.8071	4.3320	2.7603	3.1241	3.7788	2.5483	1.1034		1.7751	1.7815	2.1903	2.5277
H13	2.7360	3.7150	2.2863	2.8335	3.2269	3.8350	3.5036	3.8420	4.3653	3.7805	1.1031	1.7751		1.7909	2.2005	2.4908
H14	3.4125	4.2600	3.0412	2.8101	2.6174	3.8098	2.8235	2.6492	3.8408	3.1754	1.1063	1.7815	1.7909		2.1910	3.0869
C15	2.4985	3.3820	2.8316	1.5399	2.1670	2.1626	1.5368	2.1920	2.1970	2.1914	1.5373	2.1903	2.2005	2.1910		1.1073
H16	2.6798	3.5650	3.1590	2.1397	3.0612	2.4658	2.1649	3.0945	2.5185	2.5230	2.1558	2.5277	2.4908	3.0869	1.1073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.734	N1	C4	H6	107.305
N1	C4	C15	112.082	H2	N1	H3	106.487
H2	N1	C4	110.416	H3	N1	C4	110.808
C4	C15	C7	110.259	C4	C15	C11	111.789
C4	C15	H16	106.719	H5	C4	H6	106.565
H5	C4	C15	108.318	H6	C4	C15	108.581
C7	C15	C11	110.969	C7	C15	H16	108.841
H8	C7	H9	107.685	H8	C7	H10	107.466
H8	C7	C15	111.064	H9	C7	H10	107.732
H9	C7	C15	111.552	H10	C7	C15	111.154
C11	C15	H16	108.107	H12	C11	H13	107.124
H12	C11	H14	107.453	H12	C11	C15	111.013
H13	C11	H14	108.309	H13	C11	C15	111.851
H14	C11	C15	110.899

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

using model chemistry: PBEPBE/6-31+G**

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	-0.581
2	H	0.289
3	H	0.284
4	C	-0.450
5	H	0.144
6	H	0.152
7	C	-0.669
8	H	0.167
9	H	0.163
10	H	0.166
11	C	-0.675
12	H	0.167
13	H	0.165
14	H	0.167
15	C	0.339
16	H	0.171

	x	y	z	Total
	-0.154	-0.164	1.163	1.184
CHELPG
AIM
ESP

	x	y	z
x	9.856	-0.075	0.083
y	-0.075	9.094	-0.133
z	0.083	-0.133	8.292

<r²>	152.450
(<r²>)^1/2	12.347

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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