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	hartrees
Energy at 0K	-212.498237
Energy at 298.15K	-212.510835
Nuclear repulsion energy	193.759628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3407	0.25
2	A	3461	3311	0.83
3	A	3142	3006	22.52
4	A	3136	3000	46.38
5	A	3128	2993	42.77
6	A	3120	2985	15.28
7	A	3098	2964	20.09
8	A	3086	2953	5.74
9	A	3053	2920	20.56
10	A	3047	2915	22.99
11	A	2945	2817	73.38
12	A	1720	1645	24.93
13	A	1576	1508	20.04
14	A	1561	1493	6.50
15	A	1552	1485	3.37
16	A	1549	1482	1.37
17	A	1537	1471	0.94
18	A	1455	1392	16.17
19	A	1430	1368	13.42
20	A	1417	1356	3.03
21	A	1401	1340	4.71
22	A	1368	1309	1.82
23	A	1335	1277	5.48
24	A	1258	1203	0.55
25	A	1216	1163	3.67
26	A	1177	1126	5.16
27	A	1097	1049	10.12
28	A	1087	1040	9.00
29	A	993	950	0.39
30	A	957	916	3.31
31	A	942	902	1.22
32	A	905	866	5.91
33	A	811	776	7.64
34	A	670	641	186.97
35	A	486	465	12.04
36	A	408	390	0.85
37	A	360	345	1.79
38	A	306	292	6.58
39	A	262	251	2.31
40	A	233	223	0.74
41	A	182	175	50.59
42	A	118	113	12.11

Atom	x (Å)	y (Å)	z (Å)
N1	-1.986	-0.032	-0.148
H2	-2.793	-0.655	-0.175
H3	-2.183	0.768	0.452
C4	-0.740	-0.723	0.225
H5	-0.584	-0.816	1.316
H6	-0.780	-1.737	-0.185
C7	1.763	-0.734	0.042
H8	1.864	-0.728	1.133
H9	1.749	-1.775	-0.297
H10	2.645	-0.245	-0.384
C11	0.509	1.456	0.100
H12	1.375	1.983	-0.314
H13	-0.398	1.969	-0.232
H14	0.571	1.500	1.194
C15	0.480	-0.003	-0.369
H16	0.366	-0.021	-1.458

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0191	1.0194	1.4727	2.1738	2.0886	3.8195	4.1173	4.1250	4.6424	2.9162	3.9225	2.5565	3.2700	2.4763	2.6924
H2	1.0191		1.6702	2.0920	2.6696	2.2846	4.5617	4.8374	4.6795	5.4571	3.9286	4.9341	3.5530	4.2233	3.3424	3.4676
H3	1.0194	1.6702		2.0867	2.4108	2.9408	4.2422	4.3682	4.7426	5.0037	2.8009	3.8367	2.2576	2.9451	2.8912	3.2814
C4	1.4727	2.0920	2.0867		1.1060	1.0951	2.5103	2.7580	2.7530	3.4728	2.5147	3.4762	2.7517	2.7568	1.5362	2.1333
H5	2.1738	2.6696	2.4108	1.1060		1.7724	2.6725	2.4566	2.9947	3.6940	2.7996	3.7853	3.1919	2.5912	2.1526	3.0387
H6	2.0886	2.2846	2.9408	1.0951	1.7724		2.7438	3.1223	2.5324	3.7415	3.4555	4.3011	3.7262	3.7696	2.1515	2.4249
C7	3.8195	4.5617	4.2422	2.5103	2.6725	2.7438		1.0963	1.0955	1.0943	2.5242	2.7672	3.4715	2.7821	1.5329	2.1707
H8	4.1173	4.8374	4.3682	2.7580	2.4566	3.1223	1.0963		1.7764	1.7738	2.7705	3.1120	3.7758	2.5770	2.1678	3.0762
H9	4.1250	4.6795	4.7426	2.7530	2.9947	2.5324	1.0955	1.7764		1.7751	3.4840	3.7770	4.3170	3.7870	2.1813	2.5182
H10	4.6424	5.4571	5.0037	3.4728	3.6940	3.7415	1.0943	1.7738	1.7751		2.7734	2.5660	3.7667	3.1368	2.1788	2.5298
C11	2.9162	3.9286	2.8009	2.5147	2.7996	3.4555	2.5242	2.7705	3.4840	2.7734		1.0945	1.0937	1.0973	1.5329	2.1518
H12	3.9225	4.9341	3.8367	3.4762	3.7853	4.3011	2.7672	3.1120	3.7770	2.5660	1.0945		1.7747	1.7758	2.1789	2.5187
H13	2.5565	3.5530	2.2576	2.7517	3.1919	3.7262	3.4715	3.7758	4.3170	3.7667	1.0937	1.7747		1.7872	2.1630	2.4592
H14	3.2700	4.2233	2.9451	2.7568	2.5912	3.7696	2.7821	2.5770	3.7870	3.1368	1.0973	1.7758	1.7872		2.1708	3.0649
C15	2.4763	3.3424	2.8912	1.5362	2.1526	2.1515	1.5329	2.1678	2.1813	2.1788	1.5329	2.1789	2.1630	2.1708		1.0955
H16	2.6924	3.4676	3.2814	2.1333	3.0387	2.4249	2.1707	3.0762	2.5182	2.5298	2.1518	2.5187	2.4592	3.0649	1.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.154	N1	C4	H6	107.947
N1	C4	C15	110.752	H2	N1	H3	110.036
H2	N1	C4	112.924	H3	N1	C4	112.444
C4	C15	C7	109.753	C4	C15	C11	110.040
C4	C15	H16	107.120	H5	C4	H6	107.262
H5	C4	C15	108.006	H6	C4	C15	108.540
C7	C15	C11	110.843	C7	C15	H16	110.240
H8	C7	H9	108.283	H8	C7	H10	108.144
H8	C7	C15	109.962	H9	C7	H10	108.321
H9	C7	C15	111.081	H10	C7	C15	110.955
C11	C15	H16	108.766	H12	C11	H13	108.398
H12	C11	H14	108.227	H12	C11	C15	110.957
H13	C11	H14	109.317	H13	C11	C15	109.748
H14	C11	C15	110.149

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

using model chemistry: B1B95/3-21G

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	-0.690
2	H	0.278
3	H	0.278
4	C	-0.228
5	H	0.171
6	H	0.210
7	C	-0.580
8	H	0.196
9	H	0.198
10	H	0.204
11	C	-0.582
12	H	0.202
13	H	0.210
14	H	0.188
15	C	-0.277
16	H	0.222

	x	y	z	Total
	-0.603	-0.469	1.087	1.329
CHELPG
AIM
ESP

	x	y	z
x	7.780	0.015	0.095
y	0.015	7.094	0.151
z	0.095	0.151	6.073

<r²>	148.679
(<r²>)^1/2	12.193

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

using model chemistry: B1B95/3-21G

States and conformations

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