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	hartrees
Energy at 0K	-39.118147
Energy at 298.15K	-39.130701
Nuclear repulsion energy	111.632160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3438	0.67
2	A	3475	3356	2.71
3	A	3103	2996	80.35
4	A	3102	2995	102.61
5	A	3098	2992	61.18
6	A	3090	2984	13.25
7	A	3064	2959	43.05
8	A	3049	2944	14.15
9	A	3030	2926	29.33
10	A	3026	2922	42.23
11	A	2948	2847	87.90
12	A	1674	1616	29.52
13	A	1516	1464	18.07
14	A	1506	1454	3.88
15	A	1502	1450	1.78
16	A	1494	1442	2.40
17	A	1488	1437	1.25
18	A	1429	1380	12.88
19	A	1414	1366	1.40
20	A	1405	1357	8.13
21	A	1363	1316	1.17
22	A	1334	1288	0.10
23	A	1299	1254	6.95
24	A	1219	1177	1.22
25	A	1186	1146	3.93
26	A	1162	1122	3.13
27	A	1080	1043	2.17
28	A	1065	1028	18.89
29	A	957	924	0.27
30	A	934	902	27.86
31	A	927	896	40.09
32	A	916	885	3.43
33	A	854	825	69.26
34	A	791	764	2.21
35	A	471	455	7.45
36	A	404	390	0.59
37	A	355	343	0.42
38	A	274	264	36.06
39	A	259	250	1.25
40	A	236	228	17.62
41	A	217	210	8.45
42	A	113	109	5.05

Atom	x (Å)	y (Å)	z (Å)
N1	-2.036	-0.038	-0.224
H2	-2.834	-0.604	0.084
H3	-2.140	0.865	0.248
C4	-0.780	-0.689	0.233
H5	-0.678	-0.726	1.341
H6	-0.809	-1.736	-0.121
C7	1.744	-0.803	0.022
H8	1.886	-0.822	1.118
H9	1.685	-1.850	-0.328
H10	2.648	-0.350	-0.423
C11	0.599	1.468	0.105
H12	1.511	1.936	-0.306
H13	-0.259	2.079	-0.225
H14	0.663	1.527	1.209
C15	0.474	-0.004	-0.363
H16	0.361	-0.014	-1.462

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0251	1.0249	1.4871	2.1837	2.0975	3.8650	4.2190	4.1399	4.6989	3.0529	4.0602	2.7635	3.4339	2.5143	2.6975
H2	1.0251		1.6328	2.0607	2.4984	2.3285	4.5826	4.8364	4.7050	5.5109	4.0092	5.0474	3.7305	4.2467	3.3911	3.5971
H3	1.0249	1.6328		2.0658	2.4214	2.9454	4.2337	4.4511	4.7259	4.9857	2.8083	3.8449	2.2877	3.0365	2.8219	3.1547
C4	1.4871	2.0607	2.0658		1.1137	1.1054	2.5357	2.8122	2.7814	3.5068	2.5635	3.5260	2.8536	2.8194	1.5484	2.1515
H5	2.1837	2.4984	2.4214	1.1137		1.7827	2.7598	2.5756	3.1040	3.7841	2.8232	3.8200	3.2394	2.6254	2.1802	3.0729
H6	2.0975	2.3285	2.9454	1.1054	1.7827		2.7225	3.1044	2.5052	3.7371	3.5072	4.3479	3.8556	3.8193	2.1693	2.4760
C7	3.8650	4.5826	4.2337	2.5357	2.7598	2.7225		1.1061	1.1051	1.1044	2.5447	2.7688	3.5186	2.8298	1.5492	2.1764
H8	4.2190	4.8364	4.4511	2.8122	2.5756	3.1044	1.1061		1.7859	1.7832	2.8151	3.1269	3.8496	2.6495	2.2037	3.1040
H9	4.1399	4.7050	4.7259	2.7814	3.1040	2.5052	1.1051	1.7859		1.7847	3.5175	3.7902	4.3844	3.8482	2.2077	2.5312
H10	4.6989	5.5109	4.9857	3.5068	3.7841	3.7371	1.1044	1.7832	1.7847		2.7900	2.5567	3.7939	3.1824	2.2023	2.5345
C11	3.0529	4.0092	2.8083	2.5635	2.8232	3.5072	2.5447	2.8151	3.5175	2.7900		1.1046	1.1042	1.1069	1.5495	2.1700
H12	4.0602	5.0474	3.8449	3.5260	3.8200	4.3479	2.7688	3.1269	3.7902	2.5567	1.1046		1.7777	1.7834	2.2006	2.5421
H13	2.7635	3.7305	2.2877	2.8536	3.2394	3.8556	3.5186	3.8496	4.3844	3.7939	1.1042	1.7777		1.7921	2.2123	2.5088
H14	3.4339	4.2467	3.0365	2.8194	2.6254	3.8193	2.8298	2.6495	3.8482	3.1824	1.1069	1.7834	1.7921		2.2023	3.0982
C15	2.5143	3.3911	2.8219	1.5484	2.1802	2.1693	1.5492	2.2037	2.2077	2.2023	1.5495	2.2006	2.2123	2.2023		1.1047
H16	2.6975	3.5971	3.1547	2.1515	3.0729	2.4760	2.1764	3.1040	2.5312	2.5345	2.1700	2.5421	2.5088	3.0982	1.1047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.425	N1	C4	H6	107.086
N1	C4	C15	111.831	H2	N1	H3	105.593
H2	N1	C4	108.838	H3	N1	C4	109.267
C4	C15	C7	109.892	C4	C15	C11	111.686
C4	C15	H16	107.188	H5	C4	H6	106.897
H5	C4	C15	108.865	H6	C4	C15	108.500
C7	C15	C11	110.417	C7	C15	H16	109.039
H8	C7	H9	107.738	H8	C7	H10	107.554
H8	C7	C15	111.084	H9	C7	H10	107.750
H9	C7	C15	111.458	H10	C7	C15	111.079
C11	C15	H16	108.521	H12	C11	H13	107.190
H12	C11	H14	107.498	H12	C11	C15	110.908
H13	C11	H14	108.293	H13	C11	C15	111.862
H14	C11	C15	110.904

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	-0.501
2	H	0.258
3	H	0.246
4	C	-0.359
5	H	0.121
6	H	0.144
7	C	-0.518
8	H	0.131
9	H	0.157
10	H	0.164
11	C	-0.562
12	H	0.165
13	H	0.165
14	H	0.131
15	C	0.119
16	H	0.138

	x	y	z	Total
	-0.133	-0.147	1.332	1.347
CHELPG
AIM
ESP

	x	y	z
x	8.482	-0.061	0.092
y	-0.061	7.743	-0.014
z	0.092	-0.014	6.456

<r²>	129.104
(<r²>)^1/2	11.362

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-)