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	hartrees
Energy at 0K	-212.633511
Energy at 298.15K	-212.646107
Nuclear repulsion energy	192.513197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3385	0.67
2	A	3416	3296	2.59
3	A	3119	3009	27.25
4	A	3109	3000	63.68
5	A	3103	2994	40.44
6	A	3095	2987	13.31
7	A	3076	2968	20.43
8	A	3063	2956	6.11
9	A	3039	2933	20.07
10	A	3035	2928	24.80
11	A	2929	2826	74.29
12	A	1720	1660	19.90
13	A	1583	1527	15.83
14	A	1570	1515	5.06
15	A	1561	1506	2.62
16	A	1559	1504	0.64
17	A	1548	1494	1.15
18	A	1465	1413	12.47
19	A	1441	1390	8.84
20	A	1426	1376	2.65
21	A	1409	1360	5.69
22	A	1373	1325	1.58
23	A	1342	1294	6.77
24	A	1261	1216	0.69
25	A	1214	1172	4.59
26	A	1176	1135	3.91
27	A	1092	1054	2.57
28	A	1070	1032	15.19
29	A	991	956	0.51
30	A	962	928	2.23
31	A	928	896	0.56
32	A	911	879	4.87
33	A	799	771	9.27
34	A	688	664	177.41
35	A	485	468	10.37
36	A	417	402	0.80
37	A	363	350	0.43
38	A	292	281	6.22
39	A	265	256	2.01
40	A	237	229	0.65
41	A	186	179	50.01
42	A	110	107	12.96

Atom	x (Å)	y (Å)	z (Å)
N1	-2.010	-0.026	-0.164
H2	-2.817	-0.654	-0.147
H3	-2.207	0.796	0.413
C4	-0.758	-0.708	0.241
H5	-0.617	-0.781	1.336
H6	-0.797	-1.731	-0.151
C7	1.761	-0.766	0.032
H8	1.882	-0.770	1.123
H9	1.722	-1.806	-0.314
H10	2.647	-0.292	-0.407
C11	0.550	1.467	0.103
H12	1.425	1.968	-0.327
H13	-0.347	2.006	-0.219
H14	0.629	1.520	1.197
C15	0.479	-0.003	-0.360
H16	0.356	-0.019	-1.450

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0228	1.0228	1.4824	2.1826	2.0927	3.8486	4.1669	4.1374	4.6709	2.9758	3.9752	2.6267	3.3479	2.4973	2.6928
H2	1.0228		1.6699	2.0962	2.6567	2.2891	4.5834	4.8693	4.6856	5.4820	3.9875	4.9903	3.6313	4.2907	3.3667	3.4882
H3	1.0228	1.6699		2.0948	2.4219	2.9475	4.2811	4.4357	4.7673	5.0406	2.8542	3.8871	2.3074	3.0300	2.9065	3.2709
C4	1.4824	2.0962	2.0948		1.1070	1.0963	2.5285	2.7842	2.7680	3.4904	2.5412	3.4994	2.7829	2.7926	1.5451	2.1381
H5	2.1826	2.6567	2.4219	1.1070		1.7738	2.7124	2.5081	3.0402	3.7320	2.8169	3.8069	3.2030	2.6199	2.1641	3.0475
H6	2.0927	2.2891	2.9475	1.0963	1.7738		2.7405	3.1181	2.5250	3.7410	3.4790	4.3184	3.7645	3.7969	2.1581	2.4382
C7	3.8486	4.5834	4.2811	2.5285	2.7124	2.7405		1.0975	1.0969	1.0958	2.5408	2.7777	3.4912	2.8040	1.5426	2.1743
H8	4.1669	4.8693	4.4357	2.7842	2.5081	3.1181	1.0975		1.7783	1.7758	2.7964	3.1324	3.8049	2.6117	2.1810	3.0840
H9	4.1374	4.6856	4.7673	2.7680	3.0402	2.5250	1.0969	1.7783		1.7766	3.5008	3.7854	4.3377	3.8126	2.1899	2.5190
H10	4.6709	5.4820	5.0406	3.4904	3.7320	3.7410	1.0958	1.7758	1.7766		2.7834	2.5702	3.7781	3.1503	2.1872	2.5317
C11	2.9758	3.9875	2.8542	2.5412	2.8169	3.4790	2.5408	2.7964	3.5008	2.7834		1.0961	1.0948	1.0984	1.5426	2.1579
H12	3.9752	4.9903	3.8871	3.4994	3.8069	4.3184	2.7777	3.1324	3.7854	2.5702	1.0961		1.7751	1.7772	2.1864	2.5203
H13	2.6267	3.6313	2.3074	2.7829	3.2030	3.7645	3.4912	3.8049	4.3377	3.7781	1.0948	1.7751		1.7872	2.1766	2.4718
H14	3.3479	4.2907	3.0300	2.7926	2.6199	3.7969	2.8040	2.6117	3.8126	3.1503	1.0984	1.7772	1.7872		2.1831	3.0739
C15	2.4973	3.3667	2.9065	1.5451	2.1641	2.1581	1.5426	2.1810	2.1899	2.1872	1.5426	2.1864	2.1766	2.1831		1.0967
H16	2.6928	3.4882	3.2709	2.1381	3.0475	2.4382	2.1743	3.0840	2.5190	2.5317	2.1579	2.5203	2.4718	3.0739	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.106	N1	C4	H6	107.546
N1	C4	C15	111.127	H2	N1	H3	109.434
H2	N1	C4	112.290	H3	N1	C4	112.171
C4	C15	C7	109.949	C4	C15	C11	110.775
C4	C15	H16	106.832	H5	C4	H6	107.237
H5	C4	C15	108.240	H6	C4	C15	108.379
C7	C15	C11	110.886	C7	C15	H16	109.785
H8	C7	H9	108.268	H8	C7	H10	108.116
H8	C7	C15	110.260	H9	C7	H10	108.236
H9	C7	C15	111.007	H10	C7	C15	110.854
C11	C15	H16	108.515	H12	C11	H13	108.233
H12	C11	H14	108.165	H12	C11	C15	110.776
H13	C11	H14	109.155	H13	C11	C15	110.080
H14	C11	C15	110.374

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

using model chemistry: B3LYP/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	ESP
1	N	-0.663	-1.041
2	H	0.262	0.390
3	H	0.264	0.391
4	C	-0.196	0.261
5	H	0.153	-0.029
6	H	0.190	0.023
7	C	-0.536	-0.572
8	H	0.179	0.132
9	H	0.180	0.118
10	H	0.185	0.156
11	C	-0.539	-0.394
12	H	0.184	0.102
13	H	0.192	0.090
14	H	0.172	0.101
15	C	-0.227	0.257
16	H	0.199	0.014

	x	y	z	Total
	-0.556	-0.411	1.128	1.323
CHELPG
AIM
ESP	-0.571	-0.403	1.155	1.350

	x	y	z
x	7.832	0.017	0.081
y	0.017	7.122	0.141
z	0.081	0.141	6.062

<r²>	151.024
(<r²>)^1/2	12.289

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

using model chemistry: B3LYP/3-21G

States and conformations

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