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	hartrees
Energy at 0K	-213.676066
Energy at 298.15K	-213.688735
Nuclear repulsion energy	194.057723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3438	0.06
2	A	3502	3366	0.98
3	A	3133	3012	39.68
4	A	3133	3011	17.84
5	A	3122	3001	57.12
6	A	3118	2997	10.67
7	A	3074	2954	37.87
8	A	3047	2929	20.86
9	A	3042	2924	21.26
10	A	3036	2919	28.94
11	A	2935	2822	80.04
12	A	1649	1585	23.70
13	A	1482	1424	12.62
14	A	1473	1416	0.62
15	A	1467	1411	7.05
16	A	1455	1399	1.63
17	A	1453	1396	1.33
18	A	1418	1363	6.73
19	A	1389	1335	2.76
20	A	1382	1328	9.44
21	A	1352	1300	0.49
22	A	1332	1281	0.27
23	A	1293	1243	7.68
24	A	1224	1177	0.35
25	A	1194	1147	1.35
26	A	1164	1119	3.80
27	A	1106	1064	16.14
28	A	1095	1052	1.47
29	A	960	922	1.59
30	A	947	910	6.59
31	A	928	892	49.13
32	A	911	876	3.20
33	A	856	823	61.89
34	A	811	780	2.47
35	A	481	462	7.38
36	A	405	389	0.50
37	A	355	342	8.34
38	A	314	302	18.09
39	A	261	251	2.40
40	A	230	221	9.19
41	A	216	208	12.15
42	A	109	105	4.14

Atom	x (Å)	y (Å)	z (Å)
N1	-1.993	-0.030	-0.191
H2	-2.792	-0.601	0.078
H3	-2.104	0.835	0.337
C4	-0.764	-0.694	0.227
H5	-0.642	-0.776	1.329
H6	-0.793	-1.726	-0.156
C7	1.732	-0.771	0.029
H8	1.873	-0.792	1.121
H9	1.686	-1.813	-0.320
H10	2.627	-0.309	-0.411
C11	0.558	1.451	0.108
H12	1.448	1.944	-0.307
H13	-0.318	2.026	-0.223
H14	0.622	1.521	1.207
C15	0.472	-0.002	-0.344
H16	0.359	-0.009	-1.441

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0189	1.0197	1.4575	2.1658	2.0779	3.8036	4.1531	4.0904	4.6333	2.9645	3.9690	2.6520	3.3464	2.4692	2.6636
H2	1.0189		1.6142	2.0359	2.4942	2.3062	4.5276	4.7849	4.6569	5.4493	3.9291	4.9612	3.6217	4.1763	3.3454	3.5483
H3	1.0197	1.6142		2.0357	2.3906	2.9191	4.1691	4.3676	4.6698	4.9239	2.7413	3.7764	2.2181	2.9422	2.7919	3.1527
C4	1.4575	2.0359	2.0357		1.1120	1.1013	2.5047	2.7867	2.7488	3.4719	2.5223	3.4843	2.7928	2.7910	1.5269	2.1241
H5	2.1658	2.4942	2.3906	1.1120		1.7694	2.7061	2.5237	3.0356	3.7322	2.8086	3.8006	3.2195	2.6248	2.1532	3.0433
H6	2.0779	2.3062	2.9191	1.1013	1.7694		2.7055	3.1004	2.4861	3.7105	3.4623	4.3033	3.7828	3.7954	2.1465	2.4343
C7	3.8036	4.5276	4.1691	2.5047	2.7061	2.7055		1.1017	1.1000	1.0992	2.5139	2.7504	3.4768	2.8054	1.5225	2.1504
H8	4.1531	4.7849	4.3676	2.7867	2.5237	3.1004	1.1017		1.7763	1.7744	2.7904	3.1156	3.8146	2.6310	2.1760	3.0773
H9	4.0904	4.6569	4.6698	2.7488	3.0356	2.4861	1.1000	1.7763		1.7763	3.4799	3.7648	4.3320	3.8183	2.1810	2.5043
H10	4.6333	5.4493	4.9239	3.4719	3.7322	3.7105	1.0992	1.7744	1.7763		2.7654	2.5449	3.7632	3.1597	2.1782	2.5088
C11	2.9645	3.9291	2.7413	2.5223	2.8086	3.4623	2.5139	2.7904	3.4799	2.7654		1.0995	1.0992	1.1026	1.5237	2.1380
H12	3.9690	4.9612	3.7764	3.4843	3.8006	4.3033	2.7504	3.1156	3.7648	2.5449	1.0995		1.7705	1.7755	2.1777	2.5076
H13	2.6520	3.6217	2.2181	2.7928	3.2195	3.7828	3.4768	3.8146	4.3320	3.7632	1.0992	1.7705		1.7844	2.1795	2.4666
H14	3.3464	4.1763	2.9422	2.7910	2.6248	3.7954	2.8054	2.6310	3.8183	3.1597	1.1026	1.7755	1.7844		2.1784	3.0693
C15	2.4692	3.3454	2.7919	1.5269	2.1532	2.1465	1.5225	2.1760	2.1810	2.1782	1.5237	2.1777	2.1795	2.1784		1.1030
H16	2.6636	3.5483	3.1527	2.1241	3.0433	2.4343	2.1504	3.0773	2.5043	2.5088	2.1380	2.5076	2.4666	3.0693	1.1030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.217	N1	C4	H6	107.783
N1	C4	C15	111.637	H2	N1	H3	104.714
H2	N1	C4	109.319	H3	N1	C4	109.247
C4	C15	C7	110.449	C4	C15	C11	111.547
C4	C15	H16	106.622	H5	C4	H6	106.154
H5	C4	C15	108.340	H6	C4	C15	108.431
C7	C15	C11	111.228	C7	C15	H16	108.930
H8	C7	H9	107.562	H8	C7	H10	107.456
H8	C7	C15	111.024	H9	C7	H10	107.736
H9	C7	C15	111.522	H10	C7	C15	111.345
C11	C15	H16	107.890	H12	C11	H13	107.269
H12	C11	H14	107.472	H12	C11	C15	111.207
H13	C11	H14	108.275	H13	C11	C15	111.368
H14	C11	C15	111.071

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

using model chemistry: B1B95/cc-pVDZ

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	-0.190
2	H	0.080
3	H	0.078
4	C	0.045
5	H	-0.001
6	H	0.020
7	C	0.000
8	H	0.022
9	H	0.023
10	H	0.024
11	C	-0.015
12	H	0.027
13	H	0.028
14	H	0.020
15	C	-0.174
16	H	0.013

	x	y	z	Total
	-0.310	-0.160	1.049	1.105
CHELPG
AIM
ESP

	x	y	z
x	8.802	-0.017	-0.054
y	-0.017	8.154	0.005
z	-0.054	0.005	7.029

<r²>	148.977
(<r²>)^1/2	12.206

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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