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	hartrees
Energy at 0K	-38.985819
Energy at 298.15K	-38.998096
Nuclear repulsion energy	111.853603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3583	1.94
2	A	3609	3455	0.10
3	A	3151	3017	82.77
4	A	3149	3015	96.99
5	A	3145	3012	74.87
6	A	3138	3005	17.76
7	A	3105	2974	48.88
8	A	3086	2955	13.52
9	A	3050	2920	34.85
10	A	3047	2917	48.70
11	A	2958	2832	118.45
12	A	1663	1593	53.54
13	A	1521	1456	25.59
14	A	1510	1446	5.81
15	A	1509	1444	2.55
16	A	1500	1436	5.06
17	A	1494	1431	2.27
18	A	1426	1366	22.29
19	A	1416	1356	1.83
20	A	1409	1350	19.95
21	A	1373	1315	1.22
22	A	1332	1275	0.68
23	A	1310	1254	5.53
24	A	1221	1169	1.56
25	A	1204	1153	1.74
26	A	1168	1118	4.90
27	A	1132	1084	28.92
28	A	1076	1030	4.02
29	A	976	934	0.73
30	A	948	907	1.04
31	A	931	892	3.92
32	A	893	855	8.79
33	A	805	771	6.48
34	A	565	541	268.71
35	A	474	454	23.17
36	A	398	381	0.12
37	A	346	331	0.06
38	A	258	247	9.66
39	A	254	243	1.33
40	A	217	207	1.04
41	A	153	146	44.99
42	A	100	96	10.15

Atom	x (Å)	y (Å)	z (Å)
N1	-2.024	-0.035	-0.148
H2	-2.857	-0.615	-0.131
H3	-2.175	0.894	0.234
C4	-0.770	-0.696	0.246
H5	-0.632	-0.759	1.350
H6	-0.809	-1.734	-0.128
C7	1.752	-0.787	0.023
H8	1.889	-0.803	1.119
H9	1.701	-1.833	-0.325
H10	2.650	-0.326	-0.419
C11	0.579	1.469	0.109
H12	1.481	1.951	-0.303
H13	-0.290	2.060	-0.223
H14	0.643	1.525	1.211
C15	0.475	-0.002	-0.360
H16	0.352	-0.014	-1.457

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0150	1.0157	1.4706	2.1687	2.0885	3.8537	4.1839	4.1401	4.6909	3.0173	4.0319	2.7208	3.3753	2.5087	2.7130
H2	1.0150		1.6954	2.1220	2.6768	2.3338	4.6145	4.9115	4.7221	5.5220	4.0257	5.0432	3.7085	4.3165	3.3960	3.5236
H3	1.0157	1.6954		2.1213	2.5212	2.9834	4.2768	4.4920	4.7723	5.0198	2.8167	3.8441	2.2635	3.0487	2.8604	3.1735
C4	1.4706	2.1220	2.1213		1.1144	1.1036	2.5335	2.8011	2.7798	3.5039	2.5543	3.5179	2.8364	2.8039	1.5493	2.1500
H5	2.1687	2.6768	2.5212	1.1144		1.7785	2.7278	2.5316	3.0662	3.7532	2.8229	3.8131	3.2460	2.6197	2.1732	3.0656
H6	2.0885	2.3338	2.9834	1.1036	1.7785		2.7339	3.1141	2.5196	3.7454	3.4980	4.3417	3.8302	3.8104	2.1684	2.4641
C7	3.8537	4.6145	4.2768	2.5335	2.7278	2.7339		1.1045	1.1034	1.1025	2.5439	2.7709	3.5126	2.8261	1.5470	2.1789
H8	4.1839	4.9115	4.4920	2.8011	2.5316	3.1141	1.1045		1.7840	1.7814	2.8100	3.1261	3.8402	2.6423	2.1973	3.1015
H9	4.1401	4.7221	4.7723	2.7798	3.0662	2.5196	1.1034	1.7840		1.7830	3.5139	3.7903	4.3741	3.8414	2.2038	2.5316
H10	4.6909	5.5220	5.0198	3.5039	3.7532	3.7454	1.1025	1.7814	1.7830		2.7907	2.5622	3.7919	3.1800	2.1994	2.5404
C11	3.0173	4.0257	2.8167	2.5543	2.8229	3.4980	2.5439	2.8100	3.5139	2.7907		1.1027	1.1026	1.1052	1.5469	2.1677
H12	4.0319	5.0432	3.8441	3.5179	3.8131	4.3417	2.7709	3.1261	3.7903	2.5622	1.1027		1.7767	1.7818	2.1974	2.5428
H13	2.7208	3.7085	2.2635	2.8364	3.2460	3.8302	3.5126	3.8402	4.3741	3.7919	1.1026	1.7767		1.7920	2.2039	2.4973
H14	3.3753	4.3165	3.0487	2.8039	2.6197	3.8104	2.8261	2.6423	3.8414	3.1800	1.1052	1.7818	1.7920		2.1972	3.0931
C15	2.5087	3.3960	2.8604	1.5493	2.1732	2.1684	1.5470	2.1973	2.2038	2.1994	1.5469	2.1974	2.2039	2.1972		1.1034
H16	2.7130	3.5236	3.1735	2.1500	3.0656	2.4641	2.1789	3.1015	2.5316	2.5404	2.1677	2.5428	2.4973	3.0931	1.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.340	N1	C4	H6	107.600
N1	C4	C15	112.322	H2	N1	H3	113.214
H2	N1	C4	116.030	H3	N1	C4	115.924
C4	C15	C7	109.818	C4	C15	C11	111.172
C4	C15	H16	107.090	H5	C4	H6	106.614
H5	C4	C15	108.232	H6	C4	C15	108.479
C7	C15	C11	110.618	C7	C15	H16	109.458
H8	C7	H9	107.807	H8	C7	H10	107.645
H8	C7	C15	110.834	H9	C7	H10	107.866
H9	C7	C15	111.409	H10	C7	C15	111.118
C11	C15	H16	108.599	H12	C11	H13	107.346
H12	C11	H14	107.611	H12	C11	C15	110.949
H13	C11	H14	108.519	H13	C11	C15	111.471
H14	C11	C15	110.789

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

using model chemistry: B1B95/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	-0.506
2	H	0.258
3	H	0.248
4	C	-0.343
5	H	0.114
6	H	0.139
7	C	-0.492
8	H	0.124
9	H	0.147
10	H	0.154
11	C	-0.521
12	H	0.155
13	H	0.154
14	H	0.125
15	C	0.104
16	H	0.142

	x	y	z	Total
	-0.395	-0.202	1.033	1.125
CHELPG
AIM
ESP

	x	y	z
x	7.923	-0.038	0.188
y	-0.038	7.328	0.023
z	0.188	0.023	6.171

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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