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	hartrees
Energy at 0K	-39.138319
Energy at 298.15K	-39.150883
Nuclear repulsion energy	111.883950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3431	1.75
2	A	3462	3356	4.26
3	A	3079	2985	55.92
4	A	3075	2981	70.95
5	A	3069	2975	98.05
6	A	3061	2968	15.09
7	A	3038	2945	41.79
8	A	3013	2920	24.05
9	A	3003	2912	25.36
10	A	2998	2906	39.29
11	A	2915	2826	88.35
12	A	1697	1645	38.37
13	A	1527	1480	14.70
14	A	1515	1469	3.07
15	A	1512	1465	2.18
16	A	1504	1458	1.91
17	A	1497	1452	1.32
18	A	1434	1390	12.15
19	A	1417	1373	0.64
20	A	1408	1365	7.01
21	A	1370	1328	1.91
22	A	1341	1300	0.20
23	A	1303	1263	7.46
24	A	1223	1185	0.29
25	A	1186	1149	2.31
26	A	1163	1127	7.08
27	A	1078	1045	1.94
28	A	1059	1026	16.29
29	A	958	929	0.21
30	A	932	903	50.40
31	A	926	898	9.21
32	A	918	890	8.84
33	A	854	828	76.93
34	A	785	761	2.65
35	A	472	458	7.21
36	A	408	395	0.57
37	A	355	345	0.60
38	A	270	261	24.94
39	A	259	251	0.88
40	A	228	221	14.77
41	A	209	203	18.43
42	A	113	109	4.07

Atom	x (Å)	y (Å)	z (Å)
N1	-2.032	-0.034	-0.218
H2	-2.828	-0.621	0.032
H3	-2.161	0.843	0.289
C4	-0.779	-0.690	0.230
H5	-0.679	-0.738	1.334
H6	-0.808	-1.729	-0.129
C7	1.746	-0.801	0.023
H8	1.896	-0.819	1.113
H9	1.685	-1.842	-0.323
H10	2.642	-0.352	-0.425
C11	0.594	1.469	0.101
H12	1.502	1.935	-0.307
H13	-0.260	2.068	-0.239
H14	0.651	1.541	1.198
C15	0.477	-0.004	-0.355
H16	0.366	-0.015	-1.450

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0206	1.0205	1.4837	2.1755	2.0928	3.8621	4.2205	4.1345	4.6894	3.0423	4.0455	2.7491	3.4178	2.5121	2.6949
H2	1.0206		1.6287	2.0592	2.5144	2.3093	4.5770	4.8493	4.6884	5.4957	4.0103	5.0388	3.7282	4.2583	3.3836	3.5720
H3	1.0205	1.6287		2.0644	2.4049	2.9355	4.2463	4.4603	4.7297	5.0006	2.8316	3.8677	2.3225	3.0363	2.8434	3.1842
C4	1.4837	2.0592	2.0644		1.1086	1.0993	2.5359	2.8195	2.7758	3.5002	2.5623	3.5189	2.8460	2.8216	1.5462	2.1421
H5	2.1755	2.5144	2.4049	1.1086		1.7712	2.7572	2.5856	3.0910	3.7784	2.8303	3.8197	3.2438	2.6422	2.1737	3.0593
H6	2.0928	2.3093	2.9355	1.0993	1.7712		2.7215	3.1108	2.5031	3.7267	3.4993	4.3347	3.8381	3.8187	2.1627	2.4614
C7	3.8621	4.5770	4.2463	2.5359	2.7572	2.7215		1.1000	1.0990	1.0983	2.5460	2.7663	3.5102	2.8398	1.5456	2.1659
H8	4.2205	4.8493	4.4603	2.8195	2.5856	3.1108	1.1000		1.7752	1.7726	2.8200	3.1237	3.8486	2.6702	2.1983	3.0910
H9	4.1345	4.6884	4.7297	2.7758	3.0910	2.5031	1.0990	1.7752		1.7738	3.5113	3.7813	4.3678	3.8509	2.2000	2.5192
H10	4.6894	5.4957	5.0006	3.5002	3.7784	3.7267	1.0983	1.7726	1.7738		2.7904	2.5585	3.7835	3.1917	2.1947	2.5193
C11	3.0423	4.0103	2.8316	2.5623	2.8303	3.4993	2.5460	2.8200	3.5113	2.7904		1.0984	1.0976	1.1010	1.5459	2.1586
H12	4.0455	5.0388	3.8677	3.5189	3.8197	4.3347	2.7663	3.1237	3.7813	2.5585	1.0984		1.7676	1.7731	2.1935	2.5299
H13	2.7491	3.7282	2.3225	2.8460	3.2438	3.8381	3.5102	3.8486	4.3678	3.7835	1.0976	1.7676		1.7811	2.2019	2.4895
H14	3.4178	4.2583	3.0363	2.8216	2.6422	3.8187	2.8398	2.6702	3.8509	3.1917	1.1010	1.7731	1.7811		2.1975	3.0847
C15	2.5121	3.3836	2.8434	1.5462	2.1737	2.1627	1.5456	2.1983	2.2000	2.1947	1.5459	2.1935	2.2019	2.1975		1.1006
H16	2.6949	3.5720	3.1842	2.1421	3.0593	2.4614	2.1659	3.0910	2.5192	2.5193	2.1586	2.5299	2.4895	3.0847	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.325	N1	C4	H6	107.302
N1	C4	C15	111.995	H2	N1	H3	105.877
H2	N1	C4	109.229	H3	N1	C4	109.666
C4	C15	C7	110.210	C4	C15	C11	111.923
C4	C15	H16	106.848	H5	C4	H6	106.677
H5	C4	C15	108.805	H6	C4	C15	108.490
C7	C15	C11	110.880	C7	C15	H16	108.705
H8	C7	H9	107.666	H8	C7	H10	107.481
H8	C7	C15	111.272	H9	C7	H10	107.664
H9	C7	C15	111.473	H10	C7	C15	111.094
C11	C15	H16	108.118	H12	C11	H13	107.212
H12	C11	H14	107.452	H12	C11	C15	110.965
H13	C11	H14	108.213	H13	C11	C15	111.684
H14	C11	C15	111.123

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

using model chemistry: B3LYP/CEP-121G*

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	-0.642
2	H	0.303
3	H	0.299
4	C	-0.302
5	H	0.122
6	H	0.152
7	C	-0.558
8	H	0.147
9	H	0.163
10	H	0.166
11	C	-0.596
12	H	0.166
13	H	0.169
14	H	0.147
15	C	0.116
16	H	0.146

	x	y	z	Total
	-0.258	-0.209	1.218	1.262
CHELPG
AIM
ESP

	x	y	z
x	9.346	-0.028	-0.003
y	-0.028	8.679	-0.021
z	-0.003	-0.021	7.615

<r²>	129.362
(<r²>)^1/2	11.374

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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