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	hartrees
Energy at 0K	-213.745688
Energy at 298.15K	-213.758320
Nuclear repulsion energy	194.938528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3463	0.74
2	A	3539	3387	0.14
3	A	3125	2991	47.16
4	A	3124	2990	18.37
5	A	3115	2981	63.72
6	A	3110	2976	12.62
7	A	3077	2945	34.17
8	A	3053	2922	22.80
9	A	3045	2914	19.22
10	A	3039	2908	25.93
11	A	2951	2825	71.95
12	A	1658	1587	31.01
13	A	1513	1448	16.10
14	A	1503	1438	2.53
15	A	1501	1436	3.81
16	A	1490	1426	1.43
17	A	1485	1421	1.39
18	A	1428	1367	9.43
19	A	1408	1348	2.31
20	A	1396	1336	9.88
21	A	1371	1312	0.48
22	A	1345	1287	0.11
23	A	1309	1253	5.01
24	A	1231	1178	0.17
25	A	1199	1148	1.13
26	A	1173	1123	4.03
27	A	1101	1054	17.95
28	A	1092	1045	1.74
29	A	969	928	0.58
30	A	947	906	1.81
31	A	925	885	16.65
32	A	918	879	18.66
33	A	838	802	90.92
34	A	809	774	6.75
35	A	480	459	6.92
36	A	400	382	0.34
37	A	349	334	1.08
38	A	281	269	21.54
39	A	258	247	2.56
40	A	228	218	7.45
41	A	210	201	16.15
42	A	116	111	3.16

Atom	x (Å)	y (Å)	z (Å)
N1	-1.991	-0.032	-0.185
H2	-2.790	-0.595	0.065
H3	-2.100	0.847	0.299
C4	-0.760	-0.688	0.230
H5	-0.640	-0.751	1.321
H6	-0.790	-1.714	-0.139
C7	1.723	-0.772	0.028
H8	1.859	-0.790	1.110
H9	1.674	-1.805	-0.317
H10	2.611	-0.316	-0.407
C11	0.563	1.445	0.109
H12	1.455	1.925	-0.291
H13	-0.295	2.027	-0.224
H14	0.617	1.505	1.198
C15	0.469	-0.001	-0.347
H16	0.358	-0.010	-1.433

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0091	1.0095	1.4551	2.1470	2.0671	3.7929	4.1312	4.0732	4.6156	2.9647	3.9637	2.6677	3.3278	2.4651	2.6595
H2	1.0091		1.6153	2.0388	2.4949	2.3009	4.5167	4.7683	4.6409	5.4285	3.9250	4.9490	3.6308	4.1593	3.3380	3.5346
H3	1.0095	1.6153		2.0390	2.3934	2.9098	4.1611	4.3598	4.6538	4.9039	2.7362	3.7616	2.2195	2.9366	2.7819	3.1270
C4	1.4551	2.0388	2.0390		1.0996	1.0902	2.4927	2.7642	2.7333	3.4505	2.5132	3.4645	2.7917	2.7646	1.5214	2.1153
H5	2.1470	2.4949	2.3934	1.0996		1.7552	2.6939	2.5075	3.0249	3.7070	2.7818	3.7608	3.1970	2.5852	2.1386	3.0215
H6	2.0671	2.3009	2.9098	1.0902	1.7552		2.6885	3.0700	2.4721	3.6863	3.4455	4.2777	3.7743	3.7585	2.1355	2.4281
C7	3.7929	4.5167	4.1611	2.4927	2.6939	2.6885		1.0908	1.0894	1.0886	2.5044	2.7290	3.4601	2.7893	1.5192	2.1402
H8	4.1312	4.7683	4.3598	2.7642	2.5075	3.0700	1.0908		1.7607	1.7584	2.7709	3.0814	3.7884	2.6109	2.1624	3.0543
H9	4.0732	4.6409	4.6538	2.7333	3.0249	2.4721	1.0894	1.7607		1.7607	3.4612	3.7357	4.3090	3.7904	2.1691	2.4899
H10	4.6156	5.4285	4.9039	3.4505	3.7070	3.6863	1.0886	1.7584	1.7607		2.7505	2.5243	3.7375	3.1416	2.1658	2.4948
C11	2.9647	3.9250	2.7362	2.5132	2.7818	3.4455	2.5044	2.7709	3.4612	2.7505		1.0888	1.0884	1.0917	1.5200	2.1305
H12	3.9637	4.9490	3.7616	3.4645	3.7608	4.2777	2.7290	3.0814	3.7357	2.5243	1.0888		1.7540	1.7592	2.1643	2.5002
H13	2.6677	3.6308	2.2195	2.7917	3.1970	3.7743	3.4601	3.7884	4.3090	3.7375	1.0884	1.7540		1.7678	2.1709	2.4572
H14	3.3278	4.1593	2.9366	2.7646	2.5852	3.7585	2.7893	2.6109	3.7904	3.1416	1.0917	1.7592	1.7678		2.1630	3.0472
C15	2.4651	3.3380	2.7819	1.5214	2.1386	2.1355	1.5192	2.1624	2.1691	2.1658	1.5200	2.1643	2.1709	2.1630		1.0918
H16	2.6595	3.5346	3.1270	2.1153	3.0215	2.4281	2.1402	3.0543	2.4899	2.4948	2.1305	2.5002	2.4572	3.0472	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.636	N1	C4	H6	107.745
N1	C4	C15	111.809	H2	N1	H3	106.301
H2	N1	C4	110.346	H3	N1	C4	110.339
C4	C15	C7	110.129	C4	C15	C11	111.451
C4	C15	H16	106.936	H5	C4	H6	106.546
H5	C4	C15	108.290	H6	C4	C15	108.579
C7	C15	C11	110.983	C7	C15	H16	109.005
H8	C7	H9	107.724	H8	C7	H10	107.573
H8	C7	C15	110.818	H9	C7	H10	107.880
H9	C7	C15	111.450	H10	C7	C15	111.225
C11	C15	H16	108.204	H12	C11	H13	107.344
H12	C11	H14	107.570	H12	C11	C15	111.045
H13	C11	H14	108.359	H13	C11	C15	111.599
H14	C11	C15	110.758

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

using model chemistry: B1B95/cc-pVTZ

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	-0.349
2	H	0.143
3	H	0.147
4	C	-0.142
5	H	0.091
6	H	0.110
7	C	-0.370
8	H	0.109
9	H	0.115
10	H	0.117
11	C	-0.382
12	H	0.118
13	H	0.119
14	H	0.113
15	C	-0.055
16	H	0.118

	x	y	z	Total
	-0.208	-0.171	1.029	1.063
CHELPG
AIM
ESP

	x	y	z
x	9.484	-0.052	-0.016
y	-0.052	8.749	-0.033
z	-0.016	-0.033	7.634

<r²>	148.239
(<r²>)^1/2	12.175

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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