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	hartrees
Energy at 0K	-212.358728
Energy at 298.15K	-212.371778
Nuclear repulsion energy	194.151709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3820	3454	0.08
2	A	3751	3393	1.01
3	A	3241	2931	61.96
4	A	3233	2924	129.49
5	A	3229	2920	97.38
6	A	3217	2910	19.10
7	A	3208	2902	26.71
8	A	3182	2878	16.45
9	A	3170	2867	38.30
10	A	3163	2860	38.93
11	A	3103	2807	79.08
12	A	1862	1684	45.03
13	A	1653	1495	12.59
14	A	1643	1486	1.30
15	A	1638	1481	4.97
16	A	1628	1473	1.84
17	A	1621	1466	0.97
18	A	1576	1425	9.86
19	A	1555	1406	2.13
20	A	1543	1396	6.49
21	A	1501	1358	1.48
22	A	1473	1332	0.05
23	A	1434	1297	7.19
24	A	1340	1212	0.09
25	A	1295	1171	1.97
26	A	1272	1151	10.24
27	A	1174	1062	1.93
28	A	1163	1052	24.54
29	A	1041	941	0.21
30	A	1020	922	81.22
31	A	1009	912	0.68
32	A	1002	906	0.19
33	A	931	842	75.00
34	A	846	765	2.55
35	A	515	466	7.11
36	A	447	404	0.63
37	A	389	352	0.66
38	A	300	272	20.95
39	A	286	258	5.40
40	A	252	228	18.89
41	A	234	212	15.70
42	A	129	117	4.38

Atom	x (Å)	y (Å)	z (Å)
N1	-2.007	-0.020	-0.186
H2	-2.796	-0.596	0.021
H3	-2.143	0.838	0.305
C4	-0.777	-0.676	0.238
H5	-0.680	-0.732	1.326
H6	-0.815	-1.700	-0.121
C7	1.722	-0.799	0.025
H8	1.877	-0.820	1.101
H9	1.655	-1.827	-0.317
H10	2.609	-0.363	-0.423
C11	0.598	1.454	0.108
H12	1.498	1.908	-0.297
H13	-0.240	2.055	-0.228
H14	0.656	1.529	1.192
C15	0.468	-0.003	-0.342
H16	0.356	-0.011	-1.424

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9984	0.9982	1.4573	2.1339	2.0606	3.8154	4.1694	4.0860	4.6350	3.0081	4.0015	2.7257	3.3747	2.4803	2.6675
H2	0.9984		1.6013	2.0323	2.4895	2.2721	4.5225	4.8016	4.6306	5.4283	3.9665	4.9804	3.6907	4.2190	3.3375	3.5162
H3	0.9982	1.6013		2.0404	2.3763	2.8957	4.2068	4.4209	4.6817	4.9554	2.8167	3.8420	2.3206	3.0161	2.8186	3.1552
C4	1.4573	2.0323	2.0404		1.0935	1.0854	2.5110	2.7944	2.7476	3.4642	2.5388	3.4834	2.8215	2.7967	1.5298	2.1182
H5	2.1339	2.4895	2.3763	1.0935		1.7458	2.7330	2.5690	3.0587	3.7440	2.8103	3.7873	3.2204	2.6292	2.1527	3.0256
H6	2.0606	2.2721	2.8957	1.0854	1.7458		2.6959	3.0843	2.4811	3.6880	3.4634	4.2884	3.7995	3.7824	2.1388	2.4328
C7	3.8154	4.5225	4.2068	2.5110	2.7330	2.6959		1.0872	1.0860	1.0853	2.5191	2.7347	3.4721	2.8136	1.5299	2.1410
H8	4.1694	4.8016	4.4209	2.7944	2.5690	3.0843	1.0872		1.7537	1.7513	2.7913	3.0879	3.8089	2.6486	2.1760	3.0561
H9	4.0860	4.6306	4.6817	2.7476	3.0587	2.4811	1.0860	1.7537		1.7510	3.4736	3.7383	4.3209	3.8131	2.1769	2.4919
H10	4.6350	5.4283	4.9554	3.4642	3.7440	3.6880	1.0853	1.7513	1.7510		2.7617	2.5310	3.7417	3.1627	2.1725	2.4901
C11	3.0081	3.9665	2.8167	2.5388	2.8103	3.4634	2.5191	2.7913	3.4736	2.7617		1.0854	1.0843	1.0881	1.5304	2.1335
H12	4.0015	4.9804	3.8420	3.4834	3.7873	4.2884	2.7347	3.0879	3.7383	2.5310	1.0854		1.7452	1.7519	2.1705	2.5010
H13	2.7257	3.6907	2.3206	2.8215	3.2204	3.7995	3.4721	3.8089	4.3209	3.7417	1.0843	1.7452		1.7588	2.1789	2.4606
H14	3.3747	4.2190	3.0161	2.7967	2.6292	3.7824	2.8136	2.6486	3.8131	3.1627	1.0881	1.7519	1.7588		2.1758	3.0500
C15	2.4803	3.3375	2.8186	1.5298	2.1527	2.1388	1.5299	2.1760	2.1769	2.1725	1.5304	2.1705	2.1789	2.1758		1.0871
H16	2.6675	3.5162	3.1552	2.1182	3.0256	2.4328	2.1410	3.0561	2.4919	2.4901	2.1335	2.5010	2.4606	3.0500	1.0871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.781	N1	C4	H6	107.369
N1	C4	C15	112.243	H2	N1	H3	106.642
H2	N1	C4	110.308	H3	N1	C4	111.011
C4	C15	C7	110.298	C4	C15	C11	112.117
C4	C15	H16	106.857	H5	C4	H6	106.489
H5	C4	C15	109.158	H6	C4	C15	108.542
C7	C15	C11	110.799	C7	C15	H16	108.609
H8	C7	H9	107.605	H8	C7	H10	107.434
H8	C7	C15	111.375	H9	C7	H10	107.497
H9	C7	C15	111.517	H10	C7	C15	111.205
C11	C15	H16	107.994	H12	C11	H13	107.096
H12	C11	H14	107.413	H12	C11	C15	111.003
H13	C11	H14	108.111	H13	C11	C15	111.746
H14	C11	C15	111.264

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	N	-0.840	-1.093	-1.095
2	H	0.333	0.399	0.406
3	H	0.332	0.379	0.388
4	C	-0.193	0.346	0.243
5	H	0.176	-0.090	-0.050
6	H	0.203	-0.007	0.029
7	C	-0.612	-0.458	-0.622
8	H	0.199	0.081	0.129
9	H	0.208	0.067	0.108
10	H	0.211	0.110	0.155
11	C	-0.629	-0.244	-0.428
12	H	0.212	0.037	0.088
13	H	0.217	0.045	0.095
14	H	0.197	0.041	0.096
15	C	-0.220	0.473	0.505
16	H	0.208	-0.085	-0.049

	x	y	z	Total
	-0.262	-0.245	1.230	1.281
CHELPG
AIM
ESP	-0.269	-0.227	1.265	1.313

	x	y	z
x	8.157	-0.017	-0.011
y	-0.017	7.665	0.019
z	-0.011	0.019	6.732

<r²>	150.206
(<r²>)^1/2	12.256

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

using model chemistry: HF/6-311G*

States and conformations

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