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	hartrees
Energy at 0K	-213.734067
Energy at 298.15K	-213.746692
Nuclear repulsion energy	193.288382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3565	3440	0.09
2	A	3490	3367	1.19
3	A	3124	3014	31.03
4	A	3120	3011	28.61
5	A	3111	3003	58.25
6	A	3107	2998	8.97
7	A	3063	2955	37.04
8	A	3035	2929	27.27
9	A	3031	2925	15.60
10	A	3027	2921	30.67
11	A	2925	2822	79.43
12	A	1642	1584	23.65
13	A	1486	1434	13.28
14	A	1475	1424	1.73
15	A	1472	1421	5.02
16	A	1461	1409	1.91
17	A	1456	1405	1.04
18	A	1418	1369	7.73
19	A	1393	1344	2.14
20	A	1384	1336	9.24
21	A	1357	1310	0.52
22	A	1335	1288	0.35
23	A	1295	1250	7.17
24	A	1225	1182	0.51
25	A	1192	1150	1.59
26	A	1165	1124	3.62
27	A	1101	1063	15.17
28	A	1092	1054	1.96
29	A	962	929	0.45
30	A	944	911	4.75
31	A	929	897	47.54
32	A	918	885	3.75
33	A	855	825	69.59
34	A	807	779	2.72
35	A	484	467	6.28
36	A	412	398	0.65
37	A	357	345	0.21
38	A	275	265	13.42
39	A	258	249	0.62
40	A	231	223	9.36
41	A	213	205	25.91
42	A	110	106	4.92

Atom	x (Å)	y (Å)	z (Å)
N1	-2.007	-0.024	-0.198
H2	-2.807	-0.602	0.065
H3	-2.134	0.846	0.321
C4	-0.776	-0.679	0.239
H5	-0.661	-0.743	1.345
H6	-0.805	-1.720	-0.126
C7	1.726	-0.793	0.023
H8	1.880	-0.819	1.116
H9	1.664	-1.836	-0.329
H10	2.626	-0.343	-0.425
C11	0.589	1.455	0.109
H12	1.488	1.930	-0.315
H13	-0.278	2.051	-0.217
H14	0.664	1.528	1.209
C15	0.471	-0.002	-0.340
H16	0.351	-0.009	-1.439

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0206	1.0212	1.4614	2.1699	2.0800	3.8181	4.1790	4.0958	4.6499	3.0033	4.0056	2.7015	3.3944	2.4820	2.6647
H2	1.0206		1.6167	2.0398	2.5025	2.3009	4.5373	4.8076	4.6548	5.4613	3.9697	4.9993	3.6757	4.2295	3.3564	3.5473
H3	1.0212	1.6167		2.0438	2.3959	2.9242	4.2042	4.4173	4.6944	4.9627	2.7977	3.8333	2.2774	3.0131	2.8177	3.1628
C4	1.4614	2.0398	2.0438		1.1141	1.1036	2.5141	2.8000	2.7592	3.4827	2.5364	3.4983	2.8127	2.8084	1.5323	2.1292
H5	2.1699	2.5025	2.3959	1.1141		1.7723	2.7297	2.5523	3.0669	3.7552	2.8140	3.8101	3.2237	2.6327	2.1610	3.0518
H6	2.0800	2.3009	2.9242	1.1036	1.7723		2.7003	3.0923	2.4805	3.7101	3.4758	4.3149	3.8095	3.8071	2.1514	2.4474
C7	3.8181	4.5373	4.2042	2.5141	2.7297	2.7003		1.1038	1.1022	1.1015	2.5210	2.7542	3.4878	2.8150	1.5278	2.1547
H8	4.1790	4.8076	4.4173	2.8000	2.5523	3.0923	1.1038		1.7797	1.7773	2.8024	3.1243	3.8305	2.6458	2.1847	3.0853
H9	4.0958	4.6548	4.6944	2.7592	3.0669	2.4805	1.1022	1.7797		1.7787	3.4895	3.7696	4.3465	3.8318	2.1880	2.5081
H10	4.6499	5.4613	4.9627	3.4827	3.7552	3.7101	1.1015	1.7773	1.7787		2.7694	2.5443	3.7695	3.1658	2.1841	2.5133
C11	3.0033	3.9697	2.7977	2.5364	2.8140	3.4758	2.5210	2.8024	3.4895	2.7694		1.1018	1.1012	1.1046	1.5289	2.1439
H12	4.0056	4.9993	3.8333	3.4983	3.8101	4.3149	2.7542	3.1243	3.7696	2.5443	1.1018		1.7725	1.7784	2.1830	2.5128
H13	2.7015	3.6757	2.2774	2.8127	3.2237	3.8095	3.4878	3.8305	4.3465	3.7695	1.1012	1.7725		1.7867	2.1887	2.4767
H14	3.3944	4.2295	3.0131	2.8084	2.6327	3.8071	2.8150	2.6458	3.8318	3.1658	1.1046	1.7784	1.7867		2.1856	3.0776
C15	2.4820	3.3564	2.8177	1.5323	2.1610	2.1514	1.5278	2.1847	2.1880	2.1841	1.5289	2.1830	2.1887	2.1856		1.1054
H16	2.6647	3.5473	3.1628	2.1292	3.0518	2.4474	2.1547	3.0853	2.5081	2.5133	2.1439	2.5128	2.4767	3.0776	1.1054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.136	N1	C4	H6	107.556
N1	C4	C15	111.985	H2	N1	H3	104.707
H2	N1	C4	109.252	H3	N1	C4	109.548
C4	C15	C7	110.479	C4	C15	C11	111.904
C4	C15	H16	106.521	H5	C4	H6	106.097
H5	C4	C15	108.448	H6	C4	C15	108.309
C7	C15	C11	111.122	C7	C15	H16	108.761
H8	C7	H9	107.550	H8	C7	H10	107.393
H8	C7	C15	111.203	H9	C7	H10	107.628
H9	C7	C15	111.564	H10	C7	C15	111.297
C11	C15	H16	107.864	H12	C11	H13	107.132
H12	C11	H14	107.420	H12	C11	C15	111.125
H13	C11	H14	108.191	H13	C11	C15	111.613
H14	C11	C15	111.162

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.207
2	H	0.086
3	H	0.085
4	C	0.024
5	H	0.011
6	H	0.032
7	C	-0.040
8	H	0.034
9	H	0.035
10	H	0.036
11	C	-0.052
12	H	0.039
13	H	0.039
14	H	0.031
15	C	-0.178
16	H	0.024

	x	y	z	Total
	-0.323	-0.154	1.066	1.125
CHELPG
AIM
ESP

	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>	150.274
(<r²>)^1/2	12.259

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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