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	hartrees
Energy at 0K	-213.883466
Energy at 298.15K	-213.896099
Nuclear repulsion energy	193.432042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3464	1.90
2	A	3509	3393	0.52
3	A	3083	2981	41.46
4	A	3081	2979	32.73
5	A	3074	2972	64.65
6	A	3067	2966	11.66
7	A	3041	2941	30.18
8	A	3016	2916	36.40
9	A	3010	2911	21.94
10	A	3006	2907	12.56
11	A	2924	2828	65.18
12	A	1656	1601	31.86
13	A	1517	1467	15.65
14	A	1507	1457	3.71
15	A	1506	1456	2.64
16	A	1496	1447	1.83
17	A	1490	1441	1.20
18	A	1430	1383	11.40
19	A	1410	1363	0.43
20	A	1401	1355	6.52
21	A	1374	1329	2.58
22	A	1344	1300	0.07
23	A	1310	1267	6.51
24	A	1225	1184	0.18
25	A	1190	1151	1.31
26	A	1166	1128	3.91
27	A	1080	1044	2.66
28	A	1069	1034	20.10
29	A	966	935	0.26
30	A	935	904	0.77
31	A	928	898	4.89
32	A	916	886	14.91
33	A	821	794	97.49
34	A	790	764	13.23
35	A	482	466	6.06
36	A	414	400	0.51
37	A	362	350	0.16
38	A	272	263	11.29
39	A	257	249	3.54
40	A	228	221	11.55
41	A	214	207	18.87
42	A	122	118	3.63

Atom	x (Å)	y (Å)	z (Å)
N1	-2.017	-0.028	-0.195
H2	-2.822	-0.592	0.049
H3	-2.147	0.873	0.248
C4	-0.776	-0.670	0.250
H5	-0.672	-0.698	1.346
H6	-0.809	-1.708	-0.087
C7	1.723	-0.805	0.017
H8	1.877	-0.832	1.099
H9	1.651	-1.836	-0.335
H10	2.614	-0.362	-0.430
C11	0.606	1.455	0.111
H12	1.501	1.913	-0.313
H13	-0.246	2.060	-0.203
H14	0.688	1.520	1.200
C15	0.470	-0.002	-0.342
H16	0.348	-0.010	-1.429

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0124	1.0126	1.4664	2.1527	2.0723	3.8258	4.1819	4.0920	4.6495	3.0290	4.0199	2.7382	3.4147	2.4913	2.6680
H2	1.0124		1.6250	2.0569	2.5129	2.3058	4.5499	4.8208	4.6587	5.4621	3.9928	5.0092	3.7055	4.2543	3.3668	3.5461
H3	1.0126	1.6250		2.0638	2.4184	2.9266	4.2240	4.4524	4.7012	4.9652	2.8169	3.8342	2.2859	3.0593	2.8210	3.1331
C4	1.4664	2.0569	2.0638		1.1012	1.0923	2.5136	2.7906	2.7556	3.4718	2.5388	3.4894	2.8174	2.8001	1.5327	2.1263
H5	2.1527	2.5129	2.4184	1.1012		1.7591	2.7409	2.5646	3.0848	3.7506	2.7914	3.7804	3.1913	2.6052	2.1531	3.0359
H6	2.0723	2.3058	2.9266	1.0923	1.7591		2.6905	3.0645	2.4760	3.6945	3.4711	4.3016	3.8117	3.7840	2.1478	2.4549
C7	3.8258	4.5499	4.2240	2.5136	2.7409	2.6905		1.0931	1.0917	1.0911	2.5224	2.7470	3.4826	2.8061	1.5311	2.1480
H8	4.1819	4.8208	4.4524	2.7906	2.5646	3.0645	1.0931		1.7644	1.7614	2.7968	3.1102	3.8162	2.6374	2.1785	3.0669
H9	4.0920	4.6587	4.7012	2.7556	3.0848	2.4760	1.0917	1.7644		1.7629	3.4814	3.7522	4.3348	3.8135	2.1818	2.4963
H10	4.6495	5.4621	4.9652	3.4718	3.7506	3.6945	1.0911	1.7614	1.7629		2.7621	2.5362	3.7546	3.1484	2.1765	2.5014
C11	3.0290	3.9928	2.8169	2.5388	2.7914	3.4711	2.5224	2.7968	3.4814	2.7621		1.0913	1.0907	1.0939	1.5315	2.1412
H12	4.0199	5.0092	3.8342	3.4894	3.7804	4.3016	2.7470	3.1102	3.7522	2.5362	1.0913		1.7560	1.7625	2.1751	2.5043
H13	2.7382	3.7055	2.2859	2.8174	3.1913	3.8117	3.4826	3.8162	4.3348	3.7546	1.0907	1.7560		1.7695	2.1864	2.4777
H14	3.4147	4.2543	3.0593	2.8001	2.6052	3.7840	2.8061	2.6374	3.8135	3.1484	1.0939	1.7625	1.7695		2.1769	3.0607
C15	2.4913	3.3668	2.8210	1.5327	2.1531	2.1478	1.5311	2.1785	2.1818	2.1765	1.5315	2.1751	2.1864	2.1769		1.0944
H16	2.6680	3.5461	3.1331	2.1263	3.0359	2.4549	2.1480	3.0669	2.4963	2.5014	2.1412	2.5043	2.4777	3.0607	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.178	N1	C4	H6	107.263
N1	C4	C15	112.321	H2	N1	H3	106.732
H2	N1	C4	110.825	H3	N1	C4	111.394
C4	C15	C7	110.258	C4	C15	C11	111.897
C4	C15	H16	106.877	H5	C4	H6	106.629
H5	C4	C15	108.554	H6	C4	C15	108.648
C7	C15	C11	110.900	C7	C15	H16	108.652
H8	C7	H9	107.714	H8	C7	H10	107.500
H8	C7	C15	111.133	H9	C7	H10	107.729
H9	C7	C15	111.481	H10	C7	C15	111.101
C11	C15	H16	108.099	H12	C11	H13	107.177
H12	C11	H14	107.522	H12	C11	C15	110.944
H13	C11	H14	108.192	H13	C11	C15	111.881
H14	C11	C15	110.934

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.786
2	H	0.196
3	H	0.195
4	C	0.051
5	H	0.135
6	H	0.130
7	C	-0.427
8	H	0.150
9	H	0.140
10	H	0.140
11	C	-0.456
12	H	0.141
13	H	0.143
14	H	0.148
15	C	-0.029
16	H	0.128

	x	y	z	Total
	-0.105	-0.153	1.063	1.079
CHELPG
AIM
ESP

	x	y	z
x	10.045	-0.104	0.054
y	-0.104	9.206	-0.086
z	0.054	-0.086	8.265

<r²>	151.267
(<r²>)^1/2	12.299

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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