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	hartrees
Energy at 0K	-213.744555
Energy at 298.15K	-213.757166
Nuclear repulsion energy	193.636041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3462	0.36
2	A	3522	3386	0.50
3	A	3120	3000	33.62
4	A	3117	2997	28.23
5	A	3109	2989	59.49
6	A	3104	2984	8.41
7	A	3062	2944	35.23
8	A	3039	2922	24.66
9	A	3033	2916	13.10
10	A	3029	2913	26.93
11	A	2934	2821	70.46
12	A	1656	1592	27.91
13	A	1510	1451	12.92
14	A	1499	1441	3.00
15	A	1495	1438	1.71
16	A	1485	1428	1.66
17	A	1480	1423	0.85
18	A	1428	1373	9.47
19	A	1404	1350	1.30
20	A	1392	1338	7.83
21	A	1368	1316	1.15
22	A	1342	1291	0.16
23	A	1305	1255	6.82
24	A	1229	1182	0.31
25	A	1195	1149	1.94
26	A	1171	1125	4.15
27	A	1098	1056	13.42
28	A	1090	1047	2.10
29	A	967	929	0.30
30	A	943	907	3.94
31	A	926	890	28.51
32	A	920	884	14.27
33	A	847	814	86.29
34	A	803	772	3.44
35	A	481	462	6.26
36	A	407	391	0.53
37	A	356	343	0.31
38	A	273	263	17.53
39	A	261	251	1.11
40	A	229	220	10.55
41	A	212	204	20.23
42	A	113	109	3.82

Atom	x (Å)	y (Å)	z (Å)
N1	-2.007	-0.025	-0.195
H2	-2.804	-0.597	0.063
H3	-2.127	0.851	0.303
C4	-0.774	-0.679	0.239
H5	-0.661	-0.735	1.338
H6	-0.806	-1.715	-0.120
C7	1.725	-0.794	0.023
H8	1.873	-0.819	1.110
H9	1.662	-1.830	-0.327
H10	2.620	-0.346	-0.420
C11	0.590	1.454	0.110
H12	1.490	1.922	-0.304
H13	-0.266	2.052	-0.220
H14	0.656	1.523	1.203
C15	0.470	-0.002	-0.343
H16	0.353	-0.009	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0142	1.0144	1.4615	2.1603	2.0747	3.8167	4.1699	4.0912	4.6439	3.0045	4.0040	2.7103	3.3830	2.4818	2.6661
H2	1.0142		1.6162	2.0390	2.4972	2.2969	4.5333	4.7976	4.6494	5.4514	3.9660	4.9916	3.6793	4.2149	3.3525	3.5437
H3	1.0144	1.6162		2.0427	2.3947	2.9165	4.1973	4.4086	4.6836	4.9483	2.7894	3.8203	2.2754	3.0009	2.8082	3.1474
C4	1.4615	2.0390	2.0427		1.1067	1.0971	2.5110	2.7902	2.7533	3.4738	2.5354	3.4904	2.8151	2.7972	1.5315	2.1264
H5	2.1603	2.4972	2.3947	1.1067		1.7631	2.7253	2.5459	3.0611	3.7432	2.8052	3.7923	3.2174	2.6179	2.1552	3.0410
H6	2.0747	2.2969	2.9165	1.0971	1.7631		2.6969	3.0808	2.4791	3.7017	3.4708	4.3045	3.8065	3.7914	2.1479	2.4461
C7	3.8167	4.5333	4.1973	2.5110	2.7253	2.6969		1.0970	1.0955	1.0949	2.5202	2.7451	3.4815	2.8117	1.5286	2.1505
H8	4.1699	4.7976	4.4086	2.7902	2.5459	3.0808	1.0970		1.7696	1.7671	2.7956	3.1072	3.8190	2.6414	2.1787	3.0728
H9	4.0912	4.6494	4.6836	2.7533	3.0611	2.4791	1.0955	1.7696		1.7693	3.4826	3.7556	4.3355	3.8210	2.1828	2.5017
H10	4.6439	5.4514	4.9483	3.4738	3.7432	3.7017	1.0949	1.7671	1.7693		2.7646	2.5359	3.7573	3.1601	2.1788	2.5067
C11	3.0045	3.9660	2.7894	2.5354	2.8052	3.4708	2.5202	2.7956	3.4826	2.7646		1.0951	1.0945	1.0977	1.5294	2.1407
H12	4.0040	4.9916	3.8203	3.4904	3.7923	4.3045	2.7451	3.1072	3.7556	2.5359	1.0951		1.7629	1.7677	2.1771	2.5096
H13	2.7103	3.6793	2.2754	2.8151	3.2174	3.8065	3.4815	3.8190	4.3355	3.7573	1.0945	1.7629		1.7762	2.1846	2.4706
H14	3.3830	4.2149	3.0009	2.7972	2.6179	3.7914	2.8117	2.6414	3.8210	3.1601	1.0977	1.7677	1.7762		2.1795	3.0657
C15	2.4818	3.3525	2.8082	1.5315	2.1552	2.1479	1.5286	2.1787	2.1828	2.1788	1.5294	2.1771	2.1846	2.1795		1.0982
H16	2.6661	3.5437	3.1474	2.1264	3.0410	2.4461	2.1505	3.0728	2.5017	2.5067	2.1407	2.5096	2.4706	3.0657	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.817	N1	C4	H6	107.511
N1	C4	C15	112.013	H2	N1	H3	105.629
H2	N1	C4	109.569	H3	N1	C4	109.864
C4	C15	C7	110.284	C4	C15	C11	111.852
C4	C15	H16	106.758	H5	C4	H6	106.268
H5	C4	C15	108.484	H6	C4	C15	108.468
C7	C15	C11	111.001	C7	C15	H16	108.798
H8	C7	H9	107.625	H8	C7	H10	107.451
H8	C7	C15	111.090	H9	C7	H10	107.753
H9	C7	C15	111.505	H10	C7	C15	111.227
C11	C15	H16	107.984	H12	C11	H13	107.240
H12	C11	H14	107.442	H12	C11	C15	111.021
H13	C11	H14	108.237	H13	C11	C15	111.657
H14	C11	C15	111.056

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.565
2	H	0.247
3	H	0.246
4	C	-0.174
5	H	0.096
6	H	0.122
7	C	-0.450
8	H	0.133
9	H	0.134
10	H	0.135
11	C	-0.452
12	H	0.137
13	H	0.139
14	H	0.129
15	C	0.011
16	H	0.113

	x	y	z	Total
	-0.229	-0.144	1.072	1.106
CHELPG
AIM
ESP

	x	y	z
x	8.646	-0.021	-0.024
y	-0.021	7.928	0.020
z	-0.024	0.020	6.843

<r²>	149.780
(<r²>)^1/2	12.238

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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