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	hartrees
Energy at 0K	-213.660887
Energy at 298.15K	-213.673474
HF Energy	-213.660887
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3409	1.77
2	A	3389	3322	5.43
3	A	3063	3003	45.10
4	A	3059	2999	45.28
5	A	3051	2991	82.93
6	A	3045	2985	12.16
7	A	3009	2950	43.68
8	A	2985	2926	37.91
9	A	2979	2921	12.69
10	A	2975	2917	34.87
11	A	2861	2805	92.58
12	A	1673	1641	25.27
13	A	1520	1490	11.34
14	A	1508	1478	2.74
15	A	1503	1473	1.20
16	A	1496	1467	1.84
17	A	1489	1460	1.25
18	A	1427	1399	10.93
19	A	1406	1379	1.17
20	A	1396	1369	4.44
21	A	1364	1337	3.18
22	A	1338	1312	0.33
23	A	1300	1275	8.50
24	A	1222	1198	0.34
25	A	1183	1159	3.06
26	A	1164	1141	4.83
27	A	1078	1057	1.57
28	A	1062	1041	9.96
29	A	960	941	0.28
30	A	934	915	33.64
31	A	926	908	8.85
32	A	916	898	15.44
33	A	853	836	85.80
34	A	787	772	2.40
35	A	477	467	7.39
36	A	413	405	0.68
37	A	363	356	0.77
38	A	283	277	30.20
39	A	266	261	2.76
40	A	236	232	15.54
41	A	217	213	11.10
42	A	106	104	4.61

Atom	x (Å)	y (Å)	z (Å)
N1	-2.018	-0.026	-0.199
H2	-2.816	-0.595	0.095
H3	-2.120	0.857	0.308
C4	-0.776	-0.687	0.237
H5	-0.658	-0.746	1.342
H6	-0.811	-1.726	-0.129
C7	1.736	-0.793	0.025
H8	1.880	-0.813	1.117
H9	1.675	-1.835	-0.325
H10	2.633	-0.339	-0.421
C11	0.587	1.461	0.111
H12	1.499	1.928	-0.289
H13	-0.268	2.061	-0.233
H14	0.636	1.525	1.211
C15	0.472	-0.002	-0.347
H16	0.357	-0.009	-1.444

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0227	1.0225	1.4735	2.1781	2.0861	3.8384	4.1892	4.1145	4.6675	3.0158	4.0249	2.7239	3.3819	2.4952	2.6820
H2	1.0227		1.6236	2.0471	2.4971	2.3128	4.5567	4.8108	4.6778	5.4796	3.9758	5.0132	3.6948	4.2015	3.3705	3.5747
H3	1.0225	1.6236		2.0482	2.4035	2.9279	4.2036	4.4096	4.6954	4.9552	2.7805	3.8212	2.2741	2.9761	2.8082	3.1547
C4	1.4735	2.0471	2.0482		1.1130	1.1016	2.5230	2.8007	2.7640	3.4895	2.5473	3.5063	2.8338	2.7990	1.5394	2.1377
H5	2.1781	2.4971	2.4035	1.1130		1.7743	2.7328	2.5487	3.0672	3.7558	2.8171	3.8035	3.2419	2.6166	2.1648	3.0557
H6	2.0861	2.3128	2.9279	1.1016	1.7743		2.7165	3.1027	2.4958	3.7243	3.4882	4.3259	3.8266	3.8019	2.1602	2.4576
C7	3.8384	4.5567	4.2036	2.5230	2.7328	2.7165		1.1021	1.1008	1.1001	2.5319	2.7501	3.4969	2.8269	1.5369	2.1622
H8	4.1892	4.8108	4.4096	2.8007	2.5487	3.1027	1.1021		1.7794	1.7771	2.8031	3.1050	3.8337	2.6501	2.1876	3.0868
H9	4.1145	4.6778	4.6954	2.7640	3.0672	2.4958	1.1008	1.7794		1.7796	3.4987	3.7681	4.3547	3.8379	2.1929	2.5151
H10	4.6675	5.4796	4.9552	3.4895	3.7558	3.7243	1.1001	1.7771	1.7796		2.7770	2.5389	3.7700	3.1824	2.1884	2.5178
C11	3.0158	3.9758	2.7805	2.5473	2.8171	3.4882	2.5319	2.8031	3.4987	2.7770		1.1003	1.0995	1.1029	1.5374	2.1527
H12	4.0249	5.0132	3.8212	3.5063	3.8035	4.3259	2.7501	3.1050	3.7681	2.5389	1.1003		1.7728	1.7776	2.1870	2.5282
H13	2.7239	3.6948	2.2741	2.8338	3.2419	3.8266	3.4969	3.8337	4.3547	3.7700	1.0995	1.7728		1.7859	2.1944	2.4784
H14	3.3819	4.2015	2.9761	2.7990	2.6166	3.8019	2.8269	2.6501	3.8379	3.1824	1.1029	1.7776	1.7859		2.1878	3.0793
C15	2.4952	3.3705	2.8082	1.5394	2.1648	2.1602	1.5369	2.1876	2.1929	2.1884	1.5374	2.1870	2.1944	2.1878		1.1029
H16	2.6820	3.5747	3.1547	2.1377	3.0557	2.4576	2.1622	3.0868	2.5151	2.5178	2.1527	2.5282	2.4784	3.0793	1.1029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.887	N1	C4	H6	107.054
N1	C4	C15	112.291	H2	N1	H3	105.301
H2	N1	C4	109.328	H3	N1	C4	109.229
C4	C15	C7	110.308	C4	C15	C11	112.064
C4	C15	H16	106.707	H5	C4	H6	106.321
H5	C4	C15	108.391	H6	C4	C15	108.608
C7	C15	C11	110.896	C7	C15	H16	108.692
H8	C7	H9	107.706	H8	C7	H10	107.552
H8	C7	C15	110.889	H9	C7	H10	107.819
H9	C7	C15	111.467	H10	C7	C15	111.232
C11	C15	H16	108.002	H12	C11	H13	107.278
H12	C11	H14	107.503	H12	C11	C15	111.011
H13	C11	H14	108.389	H13	C11	C15	111.651
H14	C11	C15	110.835

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

using model chemistry: B97D3/6-31G*

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
1	N	-0.710
2	H	0.294
3	H	0.295
4	C	-0.149
5	H	0.108
6	H	0.139
7	C	-0.457
8	H	0.141
9	H	0.144
10	H	0.146
11	C	-0.466
12	H	0.147
13	H	0.152
14	H	0.137
15	C	-0.062
16	H	0.141

	x	y	z	Total
	-0.218	-0.135	1.236	1.262
CHELPG
AIM
ESP

	x	y	z
x	8.537	-0.005	-0.023
y	-0.005	7.806	0.015
z	-0.023	0.015	6.705

<r²>	151.102
(<r²>)^1/2	12.292

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

using model chemistry: B97D3/6-31G*

States and conformations

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