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	hartrees
Energy at 0K	-213.721779
Energy at 298.15K	-213.734438
Nuclear repulsion energy	193.495698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3585	3430	0.06
2	A	3499	3347	1.55
3	A	3130	2995	37.07
4	A	3127	2992	33.75
5	A	3119	2984	67.90
6	A	3114	2979	10.44
7	A	3078	2944	37.70
8	A	3053	2921	24.17
9	A	3046	2914	15.88
10	A	3041	2910	29.53
11	A	2940	2813	81.48
12	A	1700	1626	31.87
13	A	1542	1475	14.64
14	A	1531	1464	3.47
15	A	1527	1461	1.90
16	A	1518	1453	2.19
17	A	1512	1447	1.19
18	A	1451	1388	11.72
19	A	1433	1371	0.59
20	A	1423	1361	8.61
21	A	1389	1329	1.54
22	A	1361	1302	0.23
23	A	1323	1266	7.28
24	A	1244	1190	0.40
25	A	1208	1156	2.61
26	A	1184	1132	4.65
27	A	1105	1057	12.18
28	A	1101	1054	3.61
29	A	978	935	0.29
30	A	951	910	5.45
31	A	940	900	39.08
32	A	934	893	15.67
33	A	861	824	93.13
34	A	808	773	3.69
35	A	485	464	7.42
36	A	414	396	0.67
37	A	361	346	0.67
38	A	283	270	25.11
39	A	265	253	2.45
40	A	236	226	16.42
41	A	219	210	18.09
42	A	115	110	4.78

Atom	x (Å)	y (Å)	z (Å)
N1	-2.007	-0.024	-0.192
H2	-2.807	-0.600	0.059
H3	-2.126	0.850	0.313
C4	-0.774	-0.682	0.236
H5	-0.660	-0.747	1.337
H6	-0.808	-1.716	-0.132
C7	1.728	-0.792	0.025
H8	1.876	-0.815	1.113
H9	1.667	-1.830	-0.325
H10	2.623	-0.342	-0.420
C11	0.587	1.455	0.109
H12	1.489	1.923	-0.302
H13	-0.269	2.051	-0.226
H14	0.649	1.526	1.204
C15	0.470	-0.002	-0.343
H16	0.354	-0.010	-1.436

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0171	1.0171	1.4621	2.1627	2.0744	3.8194	4.1725	4.0963	4.6466	3.0017	4.0038	2.7074	3.3773	2.4826	2.6693
H2	1.0171		1.6221	2.0422	2.5028	2.2972	4.5391	4.8050	4.6561	5.4571	3.9680	4.9955	3.6812	4.2153	3.3560	3.5469
H3	1.0171	1.6221		2.0450	2.3978	2.9188	4.1988	4.4077	4.6879	4.9506	2.7870	3.8209	2.2762	2.9912	2.8105	3.1548
C4	1.4621	2.0422	2.0450		1.1082	1.0977	2.5133	2.7946	2.7553	3.4766	2.5374	3.4932	2.8182	2.7993	1.5325	2.1269
H5	2.1627	2.5028	2.3978	1.1082		1.7656	2.7245	2.5466	3.0572	3.7451	2.8129	3.7993	3.2292	2.6259	2.1577	3.0433
H6	2.0744	2.2972	2.9188	1.0977	1.7656		2.7038	3.0932	2.4857	3.7073	3.4729	4.3070	3.8067	3.7967	2.1489	2.4420
C7	3.8194	4.5391	4.1988	2.5133	2.7245	2.7038		1.0981	1.0969	1.0962	2.5213	2.7448	3.4833	2.8151	1.5297	2.1523
H8	4.1725	4.8050	4.4077	2.7946	2.5466	3.0932	1.0981		1.7719	1.7694	2.7967	3.1059	3.8222	2.6443	2.1809	3.0758
H9	4.0963	4.6561	4.6879	2.7553	3.0572	2.4857	1.0969	1.7719		1.7710	3.4850	3.7570	4.3382	3.8252	2.1847	2.5040
H10	4.6466	5.4571	4.9506	3.4766	3.7451	3.7073	1.0962	1.7694	1.7710		2.7664	2.5353	3.7585	3.1657	2.1802	2.5076
C11	3.0017	3.9680	2.7870	2.5374	2.8129	3.4729	2.5213	2.7967	3.4850	2.7664		1.0964	1.0958	1.0989	1.5302	2.1422
H12	4.0038	4.9955	3.8209	3.4932	3.7993	4.3070	2.7448	3.1059	3.7570	2.5353	1.0964		1.7647	1.7699	2.1784	2.5123
H13	2.7074	3.6812	2.2762	2.8182	3.2292	3.8067	3.4833	3.8222	4.3382	3.7585	1.0958	1.7647		1.7790	2.1855	2.4701
H14	3.3773	4.2153	2.9912	2.7993	2.6259	3.7967	2.8151	2.6443	3.8252	3.1657	1.0989	1.7699	1.7790		2.1816	3.0685
C15	2.4826	3.3560	2.8105	1.5325	2.1577	2.1489	1.5297	2.1809	2.1847	2.1802	1.5302	2.1784	2.1855	2.1816		1.0991
H16	2.6693	3.5469	3.1548	2.1269	3.0433	2.4420	2.1523	3.0758	2.5040	2.5076	2.1422	2.5123	2.4701	3.0685	1.0991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.874	N1	C4	H6	107.410
N1	C4	C15	111.974	H2	N1	H3	105.766
H2	N1	C4	109.617	H3	N1	C4	109.850
C4	C15	C7	110.319	C4	C15	C11	111.887
C4	C15	H16	106.682	H5	C4	H6	106.338
H5	C4	C15	108.521	H6	C4	C15	108.444
C7	C15	C11	110.974	C7	C15	H16	108.812
H8	C7	H9	107.659	H8	C7	H10	107.483
H8	C7	C15	111.120	H9	C7	H10	107.712
H9	C7	C15	111.496	H10	C7	C15	111.182
C11	C15	H16	108.000	H12	C11	H13	107.222
H12	C11	H14	107.456	H12	C11	C15	110.989
H13	C11	H14	108.302	H13	C11	C15	111.594
H14	C11	C15	111.093

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	N	-0.752	-1.008
2	H	0.314	0.380
3	H	0.313	0.368
4	C	-0.181	0.205
5	H	0.129	-0.039
6	H	0.159	0.037
7	C	-0.510	-0.578
8	H	0.160	0.130
9	H	0.163	0.111
10	H	0.166	0.150
11	C	-0.518	-0.408
12	H	0.167	0.095
13	H	0.171	0.095
14	H	0.155	0.099
15	C	-0.104	0.374
16	H	0.167	-0.011

	x	y	z	Total
	-0.256	-0.172	1.241	1.279
CHELPG
AIM
ESP	-0.262	-0.159	1.277	1.313

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	149.967
(<r²>)^1/2	12.246

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

using model chemistry: B3PW91/6-31G*

States and conformations

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