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	hartrees
Energy at 0K	-213.664240
Energy at 298.15K	-213.676934
Nuclear repulsion energy	194.390380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3426	0.05
2	A	3523	3344	1.04
3	A	3152	2992	46.73
4	A	3150	2991	18.87
5	A	3141	2982	63.79
6	A	3136	2977	12.88
7	A	3101	2944	37.40
8	A	3077	2921	18.06
9	A	3066	2911	20.58
10	A	3060	2905	26.98
11	A	2963	2812	79.86
12	A	1710	1623	32.82
13	A	1544	1465	14.61
14	A	1533	1456	2.10
15	A	1530	1453	3.93
16	A	1520	1443	1.63
17	A	1515	1439	1.65
18	A	1453	1380	10.85
19	A	1437	1364	1.31
20	A	1424	1352	9.14
21	A	1389	1319	0.96
22	A	1363	1294	0.18
23	A	1326	1258	7.48
24	A	1246	1183	0.22
25	A	1213	1151	2.30
26	A	1188	1127	4.95
27	A	1115	1059	15.06
28	A	1107	1051	1.76
29	A	979	929	0.66
30	A	957	909	6.33
31	A	942	895	51.76
32	A	932	885	6.11
33	A	865	821	84.72
34	A	815	773	3.34
35	A	484	459	8.37
36	A	409	388	0.60
37	A	360	342	7.81
38	A	313	298	26.47
39	A	261	248	4.35
40	A	235	223	11.88
41	A	218	207	11.90
42	A	117	111	4.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.991	-0.030	-0.184
H2	-2.791	-0.600	0.070
H3	-2.095	0.838	0.332
C4	-0.762	-0.697	0.224
H5	-0.640	-0.781	1.319
H6	-0.796	-1.721	-0.163
C7	1.732	-0.768	0.032
H8	1.868	-0.783	1.118
H9	1.689	-1.806	-0.313
H10	2.622	-0.307	-0.405
C11	0.555	1.450	0.108
H12	1.452	1.935	-0.287
H13	-0.307	2.027	-0.237
H14	0.599	1.516	1.201
C15	0.471	-0.002	-0.348
H16	0.363	-0.010	-1.439

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0145	1.0147	1.4571	2.1565	2.0711	3.8022	4.1428	4.0888	4.6270	2.9596	3.9656	2.6593	3.3197	2.4681	2.6678
H2	1.0145		1.6187	2.0373	2.4946	2.3003	4.5265	4.7796	4.6554	5.4417	3.9244	4.9553	3.6289	4.1537	3.3427	3.5454
H3	1.0147	1.6187		2.0360	2.3901	2.9120	4.1616	4.3541	4.6612	4.9100	2.7294	3.7643	2.2223	2.9116	2.7847	3.1461
C4	1.4571	2.0373	2.0360		1.1052	1.0947	2.5025	2.7798	2.7432	3.4638	2.5214	3.4769	2.8001	2.7760	1.5264	2.1212
H5	2.1565	2.4946	2.3901	1.1052		1.7617	2.6983	2.5158	3.0223	3.7193	2.8051	3.7852	3.2274	2.6120	2.1488	3.0333
H6	2.0711	2.3003	2.9120	1.0947	1.7617		2.7085	3.1014	2.4910	3.7064	3.4571	4.2931	3.7804	3.7794	2.1431	2.4280
C7	3.8022	4.5265	4.1616	2.5025	2.6983	2.7085		1.0953	1.0940	1.0933	2.5123	2.7363	3.4702	2.8050	1.5235	2.1473
H8	4.1428	4.7796	4.3541	2.7798	2.5158	3.1014	1.0953		1.7677	1.7654	2.7811	3.0887	3.8038	2.6276	2.1710	3.0663
H9	4.0888	4.6554	4.6612	2.7432	3.0223	2.4910	1.0940	1.7677		1.7674	3.4732	3.7483	4.3220	3.8095	2.1767	2.5001
H10	4.6270	5.4417	4.9100	3.4638	3.7193	3.7064	1.0933	1.7654	1.7674		2.7611	2.5320	3.7488	3.1617	2.1731	2.5017
C11	2.9596	3.9244	2.7294	2.5214	2.8051	3.4571	2.5123	2.7811	3.4732	2.7611		1.0934	1.0931	1.0963	1.5243	2.1358
H12	3.9656	4.9553	3.7643	3.4769	3.7852	4.2931	2.7363	3.0887	3.7483	2.5320	1.0934		1.7614	1.7660	2.1720	2.5090
H13	2.6593	3.6289	2.2223	2.8001	3.2274	3.7804	3.4702	3.8038	4.3220	3.7488	1.0931	1.7614		1.7756	2.1759	2.4581
H14	3.3197	4.1537	2.9116	2.7760	2.6120	3.7794	2.8050	2.6276	3.8095	3.1617	1.0963	1.7660	1.7756		2.1728	3.0586
C15	2.4681	3.3427	2.7847	1.5264	2.1488	2.1431	1.5235	2.1710	2.1767	2.1731	1.5243	2.1720	2.1759	2.1728		1.0960
H16	2.6678	3.5454	3.1461	2.1212	3.0333	2.4280	2.1473	3.0663	2.5001	2.5017	2.1358	2.5090	2.4581	3.0586	1.0960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.919	N1	C4	H6	107.665
N1	C4	C15	111.615	H2	N1	H3	105.823
H2	N1	C4	109.734	H3	N1	C4	109.613
C4	C15	C7	110.270	C4	C15	C11	111.482
C4	C15	H16	106.819	H5	C4	H6	106.409
H5	C4	C15	108.413	H6	C4	C15	108.575
C7	C15	C11	111.032	C7	C15	H16	109.019
H8	C7	H9	107.684	H8	C7	H10	107.542
H8	C7	C15	110.932	H9	C7	H10	107.808
H9	C7	C15	111.469	H10	C7	C15	111.227
C11	C15	H16	108.073	H12	C11	H13	107.335
H12	C11	H14	107.509	H12	C11	C15	111.071
H13	C11	H14	108.387	H13	C11	C15	111.407
H14	C11	C15	110.962

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

using model chemistry: B1B95/6-31G*

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	-0.746
2	H	0.311
3	H	0.309
4	C	-0.169
5	H	0.124
6	H	0.155
7	C	-0.489
8	H	0.154
9	H	0.158
10	H	0.161
11	C	-0.500
12	H	0.163
13	H	0.166
14	H	0.150
15	C	-0.112
16	H	0.164

	x	y	z	Total
	-0.237	-0.187	1.223	1.260
CHELPG
AIM
ESP

	x	y	z
x	8.218	0.002	-0.012
y	0.002	7.571	0.033
z	-0.012	0.033	6.537

<r²>	148.475
(<r²>)^1/2	12.185

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

using model chemistry: B1B95/6-31G*

States and conformations

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