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	hartrees
Energy at 0K	-212.399801
Energy at 298.15K	-212.412823
Nuclear repulsion energy	194.360396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3464	1.33
2	A	3732	3396	0.12
3	A	3219	2929	52.07
4	A	3211	2922	90.20
5	A	3206	2918	89.18
6	A	3196	2909	17.75
7	A	3183	2896	29.22
8	A	3155	2871	30.07
9	A	3148	2865	21.81
10	A	3142	2859	33.60
11	A	3081	2804	68.06
12	A	1797	1636	34.76
13	A	1635	1488	9.70
14	A	1627	1481	3.34
15	A	1621	1475	4.37
16	A	1611	1466	1.68
17	A	1604	1460	0.92
18	A	1562	1422	9.74
19	A	1540	1402	1.96
20	A	1529	1391	6.29
21	A	1492	1358	1.31
22	A	1461	1329	0.11
23	A	1424	1296	6.78
24	A	1329	1209	0.04
25	A	1288	1172	1.38
26	A	1263	1150	6.92
27	A	1163	1059	1.54
28	A	1156	1052	26.02
29	A	1036	943	0.18
30	A	1004	914	0.57
31	A	1000	911	37.33
32	A	995	906	8.76
33	A	908	827	94.47
34	A	843	767	3.26
35	A	514	468	6.09
36	A	444	404	0.58
37	A	386	352	0.30
38	A	290	264	19.32
39	A	285	260	0.73
40	A	247	224	16.24
41	A	228	207	12.96
42	A	127	116	3.76

Atom	x (Å)	y (Å)	z (Å)
N1	-2.008	-0.022	-0.188
H2	-2.800	-0.587	0.033
H3	-2.139	0.854	0.270
C4	-0.778	-0.670	0.242
H5	-0.680	-0.712	1.329
H6	-0.812	-1.696	-0.107
C7	1.716	-0.804	0.022
H8	1.869	-0.828	1.097
H9	1.642	-1.829	-0.325
H10	2.602	-0.368	-0.425
C11	0.606	1.452	0.109
H12	1.504	1.898	-0.303
H13	-0.232	2.055	-0.218
H14	0.672	1.521	1.192
C15	0.467	-0.002	-0.341
H16	0.355	-0.010	-1.421

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		0.9975	0.9974	1.4551	2.1308	2.0582	3.8109	4.1627	4.0746	4.6288	3.0159	4.0046	2.7326	3.3864	2.4798	2.6647
H2	0.9975		1.6027	2.0346	2.4877	2.2801	4.5212	4.7943	4.6258	5.4256	3.9705	4.9815	3.6924	4.2238	3.3399	3.5209
H3	0.9974	1.6027		2.0434	2.3882	2.8987	4.2041	4.4245	4.6742	4.9452	2.8145	3.8333	2.3057	3.0330	2.8105	3.1343
C4	1.4551	2.0346	2.0434		1.0920	1.0841	2.5071	2.7856	2.7421	3.4581	2.5367	3.4784	2.8161	2.7932	1.5281	2.1172
H5	2.1308	2.4877	2.3882	1.0920		1.7449	2.7308	2.5618	3.0612	3.7371	2.7974	3.7746	3.2012	2.6139	2.1465	3.0206
H6	2.0582	2.2801	2.8987	1.0841	1.7449		2.6840	3.0640	2.4672	3.6771	3.4593	4.2804	3.7964	3.7728	2.1353	2.4353
C7	3.8109	4.5212	4.2041	2.5071	2.7308	2.6840		1.0860	1.0846	1.0840	2.5160	2.7303	3.4678	2.8042	1.5279	2.1369
H8	4.1627	4.7943	4.4245	2.7856	2.5618	3.0640	1.0860		1.7534	1.7511	2.7872	3.0864	3.8016	2.6376	2.1710	3.0498
H9	4.0746	4.6258	4.6742	2.7421	3.0612	2.4672	1.0846	1.7534		1.7516	3.4681	3.7303	4.3136	3.8028	2.1721	2.4837
H10	4.6288	5.4256	4.9452	3.4581	3.7371	3.6771	1.0840	1.7511	1.7516		2.7533	2.5211	3.7341	3.1473	2.1675	2.4840
C11	3.0159	3.9705	2.8145	2.5367	2.7974	3.4593	2.5160	2.7872	3.4681	2.7533		1.0841	1.0831	1.0868	1.5286	2.1311
H12	4.0046	4.9815	3.8333	3.4784	3.7746	4.2804	2.7303	3.0864	3.7303	2.5211	1.0841		1.7455	1.7518	2.1655	2.4927
H13	2.7326	3.6924	2.3057	2.8161	3.2012	3.7964	3.4678	3.8016	4.3136	3.7341	1.0831	1.7455		1.7580	2.1759	2.4603
H14	3.3864	4.2238	3.0330	2.7932	2.6139	3.7728	2.8042	2.6376	3.8028	3.1473	1.0868	1.7518	1.7580		2.1702	3.0446
C15	2.4798	3.3399	2.8105	1.5281	2.1465	2.1353	1.5279	2.1710	2.1721	2.1675	1.5286	2.1655	2.1759	2.1702		1.0860
H16	2.6647	3.5209	3.1343	2.1172	3.0206	2.4353	2.1369	3.0498	2.4837	2.4840	2.1311	2.4927	2.4603	3.0446	1.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.786	N1	C4	H6	107.400
N1	C4	C15	112.436	H2	N1	H3	106.909
H2	N1	C4	110.721	H3	N1	C4	111.494
C4	C15	C7	110.249	C4	C15	C11	112.172
C4	C15	H16	106.964	H5	C4	H6	106.617
H5	C4	C15	108.882	H6	C4	C15	108.463
C7	C15	C11	110.801	C7	C15	H16	108.491
H8	C7	H9	107.763	H8	C7	H10	107.596
H8	C7	C15	111.182	H9	C7	H10	107.746
H9	C7	C15	111.354	H10	C7	C15	111.026
C11	C15	H16	107.996	H12	C11	H13	107.302
H12	C11	H14	107.596	H12	C11	C15	110.806
H13	C11	H14	108.224	H13	C11	C15	111.707
H14	C11	C15	111.028

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

using model chemistry: HF/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	ESP
1	N	-0.383	-1.021
2	H	0.142	0.377
3	H	0.141	0.357
4	C	-0.064	0.227
5	H	0.069	-0.049
6	H	0.092	0.029
7	C	-0.315	-0.584
8	H	0.086	0.122
9	H	0.098	0.102
10	H	0.102	0.145
11	C	-0.326	-0.408
12	H	0.104	0.082
13	H	0.102	0.093
14	H	0.088	0.093
15	C	-0.040	0.477
16	H	0.103	-0.043

	x	y	z	Total
	-0.198	-0.183	1.090	1.123
CHELPG
AIM
ESP	-0.199	-0.165	1.124	1.153

	x	y	z
x	8.824	-0.057	-0.004
y	-0.057	8.222	-0.010
z	-0.004	-0.010	7.210

<r²>	149.902
(<r²>)^1/2	12.243

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

using model chemistry: HF/cc-pVTZ

States and conformations

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