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	hartrees
Energy at 0K	-213.812822
Energy at 298.15K	-213.825559
HF Energy	-213.812822
Nuclear repulsion energy	194.060005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3471	1.13
2	A	3552	3393	0.04
3	A	3131	2990	47.30
4	A	3129	2988	20.71
5	A	3120	2979	68.58
6	A	3114	2973	13.97
7	A	3086	2947	33.74
8	A	3064	2926	14.03
9	A	3046	2909	24.41
10	A	3040	2903	27.70
11	A	2954	2821	73.23
12	A	1673	1598	40.97
13	A	1525	1457	18.81
14	A	1513	1445	6.98
15	A	1509	1441	0.63
16	A	1501	1434	2.94
17	A	1490	1423	1.24
18	A	1445	1380	11.18
19	A	1427	1363	2.39
20	A	1413	1350	11.46
21	A	1381	1319	0.67
22	A	1355	1294	0.08
23	A	1328	1268	5.27
24	A	1240	1184	0.20
25	A	1206	1152	1.51
26	A	1181	1128	4.22
27	A	1108	1058	19.24
28	A	1100	1051	1.82
29	A	981	937	0.36
30	A	950	907	0.47
31	A	938	896	1.73
32	A	932	890	29.22
33	A	837	799	108.18
34	A	807	771	13.68
35	A	492	470	7.26
36	A	424	405	0.50
37	A	375	358	0.61
38	A	281	269	17.13
39	A	277	264	12.80
40	A	235	225	13.24
41	A	217	207	13.20
42	A	111	106	3.05

Atom	x (Å)	y (Å)	z (Å)
N1	-2.011	-0.023	-0.187
H2	-2.811	-0.593	0.056
H3	-2.131	0.856	0.301
C4	-0.772	-0.679	0.233
H5	-0.662	-0.736	1.328
H6	-0.807	-1.709	-0.132
C7	1.723	-0.794	0.027
H8	1.866	-0.808	1.111
H9	1.656	-1.829	-0.316
H10	2.616	-0.351	-0.419
C11	0.593	1.452	0.109
H12	1.504	1.907	-0.285
H13	-0.247	2.055	-0.240
H14	0.636	1.515	1.201
C15	0.472	-0.002	-0.346
H16	0.361	-0.011	-1.434

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0122	1.0126	1.4642	2.1512	2.0729	3.8191	4.1637	4.0901	4.6449	3.0078	4.0120	2.7268	3.3618	2.4882	2.6806
H2	1.0122		1.6198	2.0491	2.5021	2.3019	4.5389	4.7997	4.6501	5.4537	3.9721	4.9995	3.6987	4.2001	3.3601	3.5535
H3	1.0126	1.6198		2.0518	2.3980	2.9191	4.2014	4.4049	4.6833	4.9510	2.7953	3.8294	2.2980	2.9837	2.8158	3.1585
C4	1.4642	2.0491	2.0518		1.1022	1.0932	2.5059	2.7830	2.7419	3.4656	2.5338	3.4841	2.8243	2.7807	1.5297	2.1239
H5	2.1512	2.5021	2.3980	1.1022		1.7610	2.7174	2.5378	3.0447	3.7342	2.8017	3.7790	3.2284	2.6012	2.1508	3.0339
H6	2.0729	2.3019	2.9191	1.0932	1.7610		2.6948	3.0823	2.4725	3.6935	3.4654	4.2944	3.8072	3.7751	2.1434	2.4377
C7	3.8191	4.5389	4.2014	2.5059	2.7174	2.6948		1.0941	1.0926	1.0918	2.5153	2.7278	3.4740	2.8088	1.5270	2.1450
H8	4.1637	4.7997	4.4049	2.7830	2.5378	3.0823	1.0941		1.7673	1.7643	2.7810	3.0748	3.8065	2.6298	2.1719	3.0626
H9	4.0901	4.6501	4.6833	2.7419	3.0447	2.4725	1.0926	1.7673		1.7655	3.4749	3.7397	4.3261	3.8108	2.1778	2.4963
H10	4.6449	5.4537	4.9510	3.4656	3.7342	3.6935	1.0918	1.7643	1.7655		2.7607	2.5209	3.7443	3.1662	2.1740	2.4962
C11	3.0078	3.9721	2.7953	2.5338	2.8017	3.4654	2.5153	2.7810	3.4749	2.7607		1.0919	1.0913	1.0952	1.5278	2.1390
H12	4.0120	4.9995	3.8294	3.4841	3.7790	4.2944	2.7278	3.0748	3.7397	2.5209	1.0919		1.7580	1.7650	2.1713	2.5118
H13	2.7268	3.6987	2.2980	2.8243	3.2284	3.8072	3.4740	3.8065	4.3261	3.7443	1.0913	1.7580		1.7743	2.1815	2.4633
H14	3.3618	4.2001	2.9837	2.7807	2.6012	3.7751	2.8088	2.6298	3.8108	3.1662	1.0952	1.7650	1.7743		2.1723	3.0577
C15	2.4882	3.3601	2.8158	1.5297	2.1508	2.1434	1.5270	2.1719	2.1778	2.1740	1.5278	2.1713	2.1815	2.1723		1.0944
H16	2.6806	3.5535	3.1585	2.1239	3.0339	2.4377	2.1450	3.0626	2.4963	2.4962	2.1390	2.5118	2.4633	3.0577	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.144	N1	C4	H6	107.405
N1	C4	C15	112.400	H2	N1	H3	106.254
H2	N1	C4	110.336	H3	N1	C4	110.535
C4	C15	C7	110.131	C4	C15	C11	111.933
C4	C15	H16	106.897	H5	C4	H6	106.662
H5	C4	C15	108.514	H6	C4	C15	108.460
C7	C15	C11	110.848	C7	C15	H16	108.701
H8	C7	H9	107.838	H8	C7	H10	107.634
H8	C7	C15	110.829	H9	C7	H10	107.846
H9	C7	C15	111.395	H10	C7	C15	111.136
C11	C15	H16	108.182	H12	C11	H13	107.265
H12	C11	H14	107.611	H12	C11	C15	110.865
H13	C11	H14	108.481	H13	C11	C15	111.713
H14	C11	C15	110.742

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

using model chemistry: wB97X-D/TZVP

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	-0.435
2	H	0.207
3	H	0.203
4	C	-0.217
5	H	0.101
6	H	0.115
7	C	-0.382
8	H	0.110
9	H	0.122
10	H	0.127
11	C	-0.427
12	H	0.127
13	H	0.132
14	H	0.112
15	C	-0.021
16	H	0.125

	x	y	z	Total
	-0.182	-0.176	1.152	1.180
CHELPG
AIM
ESP

	x	y	z
x	9.208	-0.050	0.032
y	-0.050	8.562	-0.030
z	0.032	-0.030	7.658

<r²>	149.664
(<r²>)^1/2	12.234

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

using model chemistry: wB97X-D/TZVP

States and conformations

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