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	hartrees
Energy at 0K	-213.767445
Energy at 298.15K	-213.779882
Nuclear repulsion energy	191.922192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3533	0.71
2	A	3554	3416	0.36
3	A	3124	3003	65.19
4	A	3121	3000	85.91
5	A	3116	2995	81.04
6	A	3107	2987	14.47
7	A	3081	2962	39.14
8	A	3053	2935	14.29
9	A	3027	2910	29.42
10	A	3023	2906	43.08
11	A	2935	2822	98.36
12	A	1686	1621	45.21
13	A	1537	1477	25.16
14	A	1526	1467	7.42
15	A	1524	1465	1.48
16	A	1517	1458	4.09
17	A	1511	1452	2.07
18	A	1441	1385	20.66
19	A	1421	1366	11.96
20	A	1418	1364	6.77
21	A	1384	1330	2.43
22	A	1344	1292	0.38
23	A	1320	1268	6.19
24	A	1232	1184	1.32
25	A	1207	1161	3.43
26	A	1171	1126	5.65
27	A	1104	1061	30.88
28	A	1083	1041	3.69
29	A	979	941	0.49
30	A	945	908	2.40
31	A	938	902	1.01
32	A	908	873	6.93
33	A	798	767	8.22
34	A	615	591	230.72
35	A	481	462	13.35
36	A	412	397	0.47
37	A	360	346	0.06
38	A	266	256	5.21
39	A	250	240	12.05
40	A	213	205	16.74
41	A	192	185	31.35
42	A	118	113	3.14

Atom	x (Å)	y (Å)	z (Å)
N1	-2.030	-0.031	-0.161
H2	-2.859	-0.615	-0.108
H3	-2.183	0.891	0.235
C4	-0.775	-0.688	0.252
H5	-0.650	-0.736	1.354
H6	-0.811	-1.725	-0.109
C7	1.748	-0.798	0.018
H8	1.899	-0.816	1.108
H9	1.685	-1.838	-0.330
H10	2.640	-0.345	-0.435
C11	0.594	1.469	0.109
H12	1.497	1.936	-0.307
H13	-0.266	2.065	-0.224
H14	0.659	1.534	1.205
C15	0.475	-0.003	-0.349
H16	0.349	-0.013	-1.442

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0156	1.0159	1.4748	2.1670	2.0873	3.8585	4.2027	4.1339	4.6875	3.0341	4.0405	2.7402	3.3982	2.5115	2.7012
H2	1.0156		1.6865	2.1153	2.6512	2.3290	4.6118	4.9149	4.7104	5.5146	4.0386	5.0516	3.7310	4.3266	3.3979	3.5258
H3	1.0159	1.6865		2.1155	2.4999	2.9743	4.2837	4.5101	4.7673	5.0231	2.8390	3.8633	2.2943	3.0712	2.8642	3.1687
C4	1.4748	2.1153	2.1155		1.1099	1.0988	2.5364	2.8113	2.7775	3.5002	2.5589	3.5157	2.8399	2.8114	1.5475	2.1422
H5	2.1670	2.6512	2.4999	1.1099		1.7731	2.7453	2.5625	3.0825	3.7647	2.8213	3.8086	3.2377	2.6246	2.1688	3.0556
H6	2.0873	2.3290	2.9743	1.0988	1.7731		2.7249	3.1072	2.5084	3.7310	3.4964	4.3324	3.8310	3.8094	2.1633	2.4606
C7	3.8585	4.6118	4.2837	2.5364	2.7453	2.7249		1.1000	1.0990	1.0981	2.5451	2.7640	3.5081	2.8337	1.5454	2.1691
H8	4.2027	4.9149	4.5101	2.8113	2.5625	3.1072	1.1000		1.7774	1.7745	2.8148	3.1199	3.8419	2.6586	2.1941	3.0902
H9	4.1339	4.7104	4.7673	2.7775	3.0825	2.5084	1.0990	1.7774		1.7755	3.5098	3.7783	4.3643	3.8444	2.1985	2.5199
H10	4.6875	5.5146	5.0231	3.5002	3.7647	3.7310	1.0981	1.7745	1.7755		2.7873	2.5537	3.7802	3.1843	2.1933	2.5242
C11	3.0341	4.0386	2.8390	2.5589	2.8213	3.4964	2.5451	2.8148	3.5098	2.7873		1.0982	1.0975	1.1007	1.5457	2.1590
H12	4.0405	5.0516	3.8633	3.5157	3.8086	4.3324	2.7640	3.1199	3.7783	2.5537	1.0982		1.7693	1.7749	2.1916	2.5307
H13	2.7402	3.7310	2.2943	2.8399	3.2377	3.8310	3.5081	3.8419	4.3643	3.7802	1.0975	1.7693		1.7837	2.1995	2.4858
H14	3.3982	4.3266	3.0712	2.8114	2.6246	3.8094	2.8337	2.6586	3.8444	3.1843	1.1007	1.7749	1.7837		2.1935	3.0820
C15	2.5115	3.3979	2.8642	1.5475	2.1688	2.1633	1.5454	2.1941	2.1985	2.1933	1.5457	2.1916	2.1995	2.1935		1.1000
H16	2.7012	3.5258	3.1687	2.1422	3.0556	2.4606	2.1691	3.0902	2.5199	2.5242	2.1590	2.5307	2.4858	3.0820	1.1000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.184	N1	C4	H6	107.493
N1	C4	C15	112.380	H2	N1	H3	112.231
H2	N1	C4	115.042	H3	N1	C4	115.044
C4	C15	C7	110.188	C4	C15	C11	111.645
C4	C15	H16	106.810	H5	C4	H6	106.789
H5	C4	C15	108.276	H6	C4	C15	108.477
C7	C15	C11	110.850	C7	C15	H16	109.003
H8	C7	H9	107.854	H8	C7	H10	107.669
H8	C7	C15	110.956	H9	C7	H10	107.828
H9	C7	C15	111.367	H10	C7	C15	111.007
C11	C15	H16	108.207	H12	C11	H13	107.368
H12	C11	H14	107.644	H12	C11	C15	110.839
H13	C11	H14	108.470	H13	C11	C15	111.511
H14	C11	C15	110.851

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

using model chemistry: B3LYP/SDD

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	-0.597
2	H	0.266
3	H	0.260
4	C	-0.339
5	H	0.158
6	H	0.187
7	C	-0.661
8	H	0.185
9	H	0.194
10	H	0.197
11	C	-0.670
12	H	0.198
13	H	0.203
14	H	0.183
15	C	0.050
16	H	0.187

	x	y	z	Total
	-0.362	-0.214	1.057	1.138
CHELPG
AIM
ESP

	x	y	z
x	8.127	-0.024	0.132
y	-0.024	7.485	0.021
z	0.132	0.021	6.323

<r²>	152.449
(<r²>)^1/2	12.347

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

using model chemistry: B3LYP/SDD

States and conformations

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