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	hartrees
Energy at 0K	-213.886952
Energy at 298.15K	-213.899591
Nuclear repulsion energy	193.505628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3451	0.34
2	A	3497	3380	0.46
3	A	3088	2985	37.28
4	A	3085	2982	39.37
5	A	3077	2975	68.56
6	A	3071	2968	11.90
7	A	3045	2943	32.68
8	A	3021	2920	38.04
9	A	3015	2914	17.79
10	A	3011	2910	15.18
11	A	2924	2826	69.49
12	A	1659	1604	27.93
13	A	1517	1467	14.27
14	A	1506	1456	3.29
15	A	1505	1455	2.07
16	A	1495	1446	1.77
17	A	1490	1440	1.17
18	A	1432	1384	10.48
19	A	1412	1365	0.49
20	A	1401	1355	7.15
21	A	1378	1332	2.03
22	A	1348	1303	0.05
23	A	1314	1270	5.17
24	A	1231	1190	0.28
25	A	1193	1153	1.64
26	A	1169	1130	4.18
27	A	1083	1047	2.15
28	A	1071	1035	16.29
29	A	968	936	0.20
30	A	936	905	1.06
31	A	931	900	11.17
32	A	920	889	20.04
33	A	837	809	99.36
34	A	793	767	5.71
35	A	483	467	5.97
36	A	414	400	0.58
37	A	361	349	0.17
38	A	270	261	10.79
39	A	261	252	2.24
40	A	227	219	6.54
41	A	208	201	26.90
42	A	118	114	4.15

Atom	x (Å)	y (Å)	z (Å)
N1	-2.014	-0.025	-0.193
H2	-2.813	-0.605	0.031
H3	-2.152	0.850	0.296
C4	-0.774	-0.675	0.245
H5	-0.667	-0.719	1.340
H6	-0.807	-1.709	-0.106
C7	1.727	-0.799	0.021
H8	1.879	-0.824	1.103
H9	1.660	-1.830	-0.330
H10	2.617	-0.353	-0.425
C11	0.597	1.456	0.109
H12	1.490	1.919	-0.314
H13	-0.259	2.051	-0.211
H14	0.674	1.524	1.198
C15	0.471	-0.002	-0.341
H16	0.352	-0.011	-1.428

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0123	1.0126	1.4667	2.1557	2.0737	3.8258	4.1799	4.0955	4.6485	3.0169	4.0091	2.7187	3.4004	2.4895	2.6689
H2	1.0123		1.6199	2.0508	2.5161	2.2937	4.5437	4.8173	4.6513	5.4550	3.9850	5.0005	3.6927	4.2491	3.3595	3.5353
H3	1.0126	1.6199		2.0566	2.3998	2.9195	4.2242	4.4391	4.7022	4.9718	2.8217	3.8449	2.2989	3.0427	2.8312	3.1605
C4	1.4667	2.0508	2.0566		1.1014	1.0922	2.5143	2.7923	2.7549	3.4723	2.5381	3.4889	2.8122	2.8011	1.5324	2.1237
H5	2.1557	2.5161	2.3998	1.1014		1.7583	2.7347	2.5590	3.0723	3.7468	2.8009	3.7881	3.2012	2.6177	2.1531	3.0340
H6	2.0737	2.2937	2.9195	1.0922	1.7583		2.6955	3.0752	2.4799	3.6970	3.4693	4.2995	3.8017	3.7882	2.1457	2.4446
C7	3.8258	4.5437	4.2242	2.5143	2.7347	2.6955		1.0932	1.0918	1.0911	2.5234	2.7485	3.4812	2.8090	1.5304	2.1471
H8	4.1799	4.8173	4.4391	2.7923	2.5590	3.0752	1.0932		1.7643	1.7617	2.7984	3.1121	3.8165	2.6414	2.1776	3.0659
H9	4.0955	4.6513	4.7022	2.7549	3.0723	2.4799	1.0918	1.7643		1.7631	3.4816	3.7534	4.3315	3.8158	2.1808	2.4952
H10	4.6485	5.4550	4.9718	3.4723	3.7468	3.6970	1.0911	1.7617	1.7631		2.7639	2.5388	3.7548	3.1520	2.1763	2.5008
C11	3.0169	3.9850	2.8217	2.5381	2.8009	3.4693	2.5234	2.7984	3.4816	2.7639		1.0913	1.0906	1.0940	1.5308	2.1390
H12	4.0091	5.0005	3.8449	3.4889	3.7881	4.2995	2.7485	3.1121	3.7534	2.5388	1.0913		1.7571	1.7626	2.1748	2.5028
H13	2.7187	3.6927	2.2989	2.8122	3.2012	3.8017	3.4812	3.8165	4.3315	3.7548	1.0906	1.7571		1.7702	2.1829	2.4715
H14	3.4004	4.2491	3.0427	2.8011	2.6177	3.7882	2.8090	2.6414	3.8158	3.1520	1.0940	1.7626	1.7702		2.1768	3.0593
C15	2.4895	3.3595	2.8312	1.5324	2.1531	2.1457	1.5304	2.1776	2.1808	2.1763	1.5308	2.1748	2.1829	2.1768		1.0941
H16	2.6689	3.5353	3.1605	2.1237	3.0340	2.4446	2.1471	3.0659	2.4952	2.5008	2.1390	2.5028	2.4715	3.0593	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.393	N1	C4	H6	107.361
N1	C4	C15	112.196	H2	N1	H3	106.266
H2	N1	C4	110.286	H3	N1	C4	110.765
C4	C15	C7	110.351	C4	C15	C11	111.908
C4	C15	H16	106.724	H5	C4	H6	106.552
H5	C4	C15	108.566	H6	C4	C15	108.514
C7	C15	C11	111.035	C7	C15	H16	108.649
H8	C7	H9	107.708	H8	C7	H10	107.520
H8	C7	C15	111.110	H9	C7	H10	107.747
H9	C7	C15	111.449	H10	C7	C15	111.126
C11	C15	H16	107.998	H12	C11	H13	107.285
H12	C11	H14	107.529	H12	C11	C15	110.963
H13	C11	H14	108.257	H13	C11	C15	111.660
H14	C11	C15	110.967

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

using model chemistry: B3LYP/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	ESP
1	N	-0.324	-0.941
2	H	0.126	0.352
3	H	0.127	0.333
4	C	-0.082	0.189
5	H	0.060	-0.047
6	H	0.084	0.033
7	C	-0.306	-0.532
8	H	0.082	0.110
9	H	0.091	0.092
10	H	0.094	0.131
11	C	-0.310	-0.386
12	H	0.094	0.078
13	H	0.092	0.088
14	H	0.082	0.087
15	C	0.010	0.454
16	H	0.080	-0.043

	x	y	z	Total
	-0.241	-0.190	1.027	1.072
CHELPG
AIM
ESP	-0.238	-0.174	1.062	1.102

	x	y	z
x	9.624	-0.054	-0.013
y	-0.054	8.863	-0.029
z	-0.013	-0.029	7.757

<r²>	150.909
(<r²>)^1/2	12.285

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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