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	hartrees
Energy at 0K	-39.063270
Energy at 298.15K	-39.075676
Nuclear repulsion energy	111.186957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3549	0.03
2	A	3540	3428	1.34
3	A	3109	3011	106.67
4	A	3109	3010	148.08
5	A	3102	3004	66.07
6	A	3094	2996	17.21
7	A	3070	2973	44.38
8	A	3048	2952	12.77
9	A	3020	2924	37.74
10	A	3015	2920	55.38
11	A	2929	2836	115.60
12	A	1677	1624	39.82
13	A	1525	1477	22.47
14	A	1515	1468	5.44
15	A	1513	1465	1.74
16	A	1505	1458	3.53
17	A	1500	1452	1.68
18	A	1432	1386	17.96
19	A	1414	1369	5.80
20	A	1410	1366	9.27
21	A	1373	1329	2.85
22	A	1335	1292	0.22
23	A	1309	1267	7.51
24	A	1220	1182	1.38
25	A	1198	1160	3.02
26	A	1161	1124	5.01
27	A	1092	1057	31.36
28	A	1071	1038	2.66
29	A	971	940	0.36
30	A	937	907	2.37
31	A	930	900	1.31
32	A	897	868	7.02
33	A	792	767	7.14
34	A	602	583	238.57
35	A	474	459	14.59
36	A	406	393	0.33
37	A	354	343	0.09
38	A	262	254	7.74
39	A	251	243	6.16
40	A	219	212	7.95
41	A	193	187	44.48
42	A	120	117	3.95

Atom	x (Å)	y (Å)	z (Å)
N1	-2.043	-0.042	-0.177
H2	-2.872	-0.633	-0.112
H3	-2.203	0.888	0.212
C4	-0.777	-0.694	0.249
H5	-0.654	-0.732	1.357
H6	-0.813	-1.741	-0.106
C7	1.760	-0.802	0.015
H8	1.905	-0.818	1.112
H9	1.701	-1.850	-0.335
H10	2.659	-0.345	-0.436
C11	0.598	1.476	0.101
H12	1.503	1.949	-0.322
H13	-0.270	2.077	-0.223
H14	0.674	1.536	1.204
C15	0.478	-0.004	-0.365
H16	0.351	-0.019	-1.463

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0205	1.0208	1.4860	2.1812	2.0979	3.8823	4.2247	4.1602	4.7183	3.0594	4.0695	2.7635	3.4320	2.5277	2.7176
H2	1.0205		1.6932	2.1270	2.6626	2.3382	4.6367	4.9351	4.7376	5.5480	4.0672	5.0850	3.7591	4.3603	3.4179	3.5488
H3	1.0208	1.6932		2.1300	2.5167	2.9901	4.3122	4.5381	4.7991	5.0569	2.8644	3.8914	2.3106	3.1111	2.8831	3.1856
C4	1.4860	2.1270	2.1300		1.1160	1.1053	2.5497	2.8203	2.7957	3.5206	2.5739	3.5373	2.8564	2.8269	1.5579	2.1587
H5	2.1812	2.6626	2.5167	1.1160		1.7845	2.7626	2.5722	3.1078	3.7865	2.8320	3.8286	3.2454	2.6318	2.1854	3.0779
H6	2.0979	2.3382	2.9901	1.1053	1.7845		2.7409	3.1178	2.5266	3.7561	3.5189	4.3617	3.8576	3.8290	2.1788	2.4824
C7	3.8823	4.6367	4.3122	2.5497	2.7626	2.7409		1.1067	1.1057	1.1048	2.5589	2.7839	3.5306	2.8393	1.5572	2.1870
H8	4.2247	4.9351	4.5381	2.8203	2.5722	3.1178	1.1067		1.7882	1.7852	2.8273	3.1426	3.8593	2.6583	2.2095	3.1121
H9	4.1602	4.7376	4.7991	2.7957	3.1078	2.5266	1.1057	1.7882		1.7864	3.5310	3.8041	4.3949	3.8583	2.2144	2.5396
H10	4.7183	5.5480	5.0569	3.5206	3.7865	3.7561	1.1048	1.7852	1.7864		2.8019	2.5715	3.8063	3.1889	2.2087	2.5471
C11	3.0594	4.0672	2.8644	2.5739	2.8320	3.5189	2.5589	2.8273	3.5310	2.8019		1.1050	1.1044	1.1075	1.5570	2.1779
H12	4.0695	5.0850	3.8914	3.5373	3.8286	4.3617	2.7839	3.1426	3.8041	2.5715	1.1050		1.7802	1.7857	2.2067	2.5499
H13	2.7635	3.7591	2.3106	2.8564	3.2454	3.8576	3.5306	3.8593	4.3949	3.8063	1.1044	1.7802		1.7948	2.2158	2.5127
H14	3.4320	4.3603	3.1111	2.8269	2.6318	3.8290	2.8393	2.6583	3.8583	3.1889	1.1075	1.7857	1.7948		2.2078	3.1044
C15	2.5277	3.4179	2.8831	1.5579	2.1854	2.1788	1.5572	2.2095	2.2144	2.2087	1.5570	2.2067	2.2158	2.2078		1.1054
H16	2.7176	3.5488	3.1856	2.1587	3.0779	2.4824	2.1870	3.1121	2.5396	2.5471	2.1779	2.5499	2.5127	3.1044	1.1054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.153	N1	C4	H6	107.196
N1	C4	C15	112.260	H2	N1	H3	112.090
H2	N1	C4	114.849	H3	N1	C4	115.097
C4	C15	C7	109.867	C4	C15	C11	111.446
C4	C15	H16	107.070	H5	C4	H6	106.901
H5	C4	C15	108.504	H6	C4	C15	108.597
C7	C15	C11	110.509	C7	C15	H16	109.270
H8	C7	H9	107.852	H8	C7	H10	107.653
H8	C7	C15	110.944	H9	C7	H10	107.835
H9	C7	C15	111.394	H10	C7	C15	111.002
C11	C15	H16	108.585	H12	C11	H13	107.361
H12	C11	H14	107.627	H12	C11	C15	110.845
H13	C11	H14	108.468	H13	C11	C15	111.599
H14	C11	C15	110.782

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

using model chemistry: B3LYP/CEP-31G

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	-0.489
2	H	0.243
3	H	0.233
4	C	-0.339
5	H	0.114
6	H	0.140
7	C	-0.503
8	H	0.126
9	H	0.147
10	H	0.154
11	C	-0.528
12	H	0.154
13	H	0.156
14	H	0.125
15	C	0.132
16	H	0.135

	x	y	z	Total
	-0.333	-0.210	1.133	1.199
CHELPG
AIM
ESP

	x	y	z
x	8.252	-0.054	0.183
y	-0.054	7.567	0.022
z	0.183	0.022	6.278

<r²>	130.211
(<r²>)^1/2	11.411

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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