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	hartrees
Energy at 0K	-212.393729
Energy at 298.15K	-212.406739
HF Energy	-212.393729
Nuclear repulsion energy	194.238071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3464	1.40
2	A	3736	3394	0.19
3	A	3229	2934	53.13
4	A	3222	2927	94.71
5	A	3218	2924	91.37
6	A	3207	2914	17.64
7	A	3197	2905	25.54
8	A	3170	2880	16.39
9	A	3157	2868	31.07
10	A	3150	2862	34.15
11	A	3092	2809	69.61
12	A	1803	1638	41.63
13	A	1639	1489	8.51
14	A	1631	1482	5.54
15	A	1623	1475	5.06
16	A	1613	1466	1.73
17	A	1607	1460	1.09
18	A	1565	1422	11.09
19	A	1543	1402	1.96
20	A	1532	1392	6.21
21	A	1493	1357	1.20
22	A	1461	1327	0.13
23	A	1425	1295	7.77
24	A	1329	1207	0.02
25	A	1288	1171	1.56
26	A	1265	1149	7.71
27	A	1164	1057	1.58
28	A	1154	1049	26.23
29	A	1036	942	0.18
30	A	1005	914	0.88
31	A	1000	908	29.45
32	A	996	905	12.19
33	A	903	820	109.12
34	A	842	765	4.83
35	A	514	467	6.86
36	A	445	404	0.57
37	A	387	352	0.42
38	A	289	263	22.55
39	A	285	259	1.45
40	A	247	224	18.09
41	A	226	206	13.79
42	A	126	114	4.14

Atom	x (Å)	y (Å)	z (Å)
N1	-2.049	-0.004	-0.191
H2	-2.835	-0.493	0.201
H3	-2.096	0.925	0.179
C4	-0.799	-0.652	0.230
H5	-0.704	-0.685	1.315
H6	-0.844	-1.675	-0.128
C7	1.691	-0.845	0.028
H8	1.816	-0.870	1.106
H9	1.582	-1.867	-0.326
H10	2.594	-0.433	-0.410
C11	0.679	1.448	0.116
H12	1.588	1.854	-0.315
H13	-0.134	2.097	-0.181
H14	0.775	1.482	1.198
C15	0.467	-0.001	-0.352
H16	0.373	-0.005	-1.434

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0054	1.0018	1.4698	2.1317	2.0611	3.8399	4.1678	4.0834	4.6682	3.1053	4.0860	2.8427	3.4805	2.5214	2.7226
H2	1.0054		1.5997	2.0425	2.4124	2.3385	4.5429	4.7527	4.6555	5.4637	4.0149	5.0335	3.7614	4.2338	3.3840	3.6338
H3	1.0018	1.5997		2.0427	2.4129	2.9023	4.1834	4.4028	4.6455	4.9184	2.8242	3.8312	2.3131	3.0967	2.7768	3.0931
C4	1.4698	2.0425	2.0427		1.0903	1.0850	2.5054	2.7660	2.7301	3.4595	2.5694	3.5026	2.8573	2.8224	1.5374	2.1351
H5	2.1317	2.4124	2.4129	1.0903		1.7561	2.7235	2.5348	3.0520	3.7302	2.8101	3.7885	3.2094	2.6258	2.1489	3.0298
H6	2.0611	2.3385	2.9023	1.0850	1.7561		2.6719	3.0406	2.4416	3.6664	3.4825	4.2894	3.8383	3.7876	2.1378	2.4441
C7	3.8399	4.5429	4.1834	2.5054	2.7235	2.6719		1.0855	1.0867	1.0850	2.5080	2.7225	3.4688	2.7615	1.5346	2.1399
H8	4.1678	4.7527	4.4028	2.7660	2.5348	3.0406	1.0855		1.7603	1.7592	2.7650	3.0806	3.7765	2.5739	2.1679	3.0464
H9	4.0834	4.6555	4.6455	2.7301	3.0520	2.4416	1.0867	1.7603		1.7571	3.4637	3.7206	4.3220	3.7670	2.1736	2.4807
H10	4.6682	5.4637	4.9184	3.4595	3.7302	3.6664	1.0850	1.7592	1.7571		2.7353	2.5000	3.7280	3.0925	2.1712	2.4828
C11	3.1053	4.0149	2.8242	2.5694	2.8101	3.4825	2.5080	2.7650	3.4637	2.7353		1.0850	1.0820	1.0872	1.5371	2.1463
H12	4.0860	5.0335	3.8312	3.5026	3.7885	4.2894	2.7225	3.0806	3.7206	2.5000	1.0850		1.7446	1.7576	2.1675	2.4867
H13	2.8427	3.7614	2.3131	2.8573	3.2094	3.8383	3.4688	3.7765	4.3220	3.7280	1.0820	1.7446		1.7624	2.1894	2.4997
H14	3.4805	4.2338	3.0967	2.8224	2.6258	3.7876	2.7615	2.5739	3.7670	3.0925	1.0872	1.7576	1.7624		2.1675	3.0500
C15	2.5214	3.3840	2.7768	1.5374	2.1489	2.1378	1.5346	2.1679	2.1736	2.1712	1.5371	2.1675	2.1894	2.1675		1.0861
H16	2.7226	3.6338	3.0931	2.1351	3.0298	2.4441	2.1399	3.0464	2.4807	2.4828	2.1463	2.4867	2.4997	3.0500	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	111.894	N1	C4	H6	106.583
N1	C4	C15	113.938	H2	N1	H3	105.682
H2	N1	C4	109.792	H3	N1	C4	110.030
C4	C15	C7	109.288	C4	C15	C11	113.386
C4	C15	H16	107.708	H5	C4	H6	107.660
H5	C4	C15	108.532	H6	C4	C15	107.971
C7	C15	C11	109.468	C7	C15	H16	108.265
H8	C7	H9	108.264	H8	C7	H10	108.286
H8	C7	C15	110.493	H9	C7	H10	108.023
H9	C7	C15	110.883	H10	C7	C15	110.794
C11	C15	H16	108.592	H12	C11	H13	107.237
H12	C11	H14	108.023	H12	C11	C15	110.318
H13	C11	H14	108.675	H13	C11	C15	112.261
H14	C11	C15	110.188

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

using model chemistry: HF/TZVP

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	-0.434
2	H	0.190
3	H	0.187
4	C	-0.125
5	H	0.058
6	H	0.072
7	C	-0.295
8	H	0.070
9	H	0.084
10	H	0.090
11	C	-0.339
12	H	0.088
13	H	0.094
14	H	0.070
15	C	0.123
16	H	0.068

	x	y	z	Total
	-0.167	-0.185	1.193	1.218
CHELPG
AIM
ESP

	x	y	z
x	8.587	-0.048	0.025
y	-0.048	8.024	-0.011
z	0.025	-0.011	7.155

<r²>	150.106
(<r²>)^1/2	12.252

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

using model chemistry: HF/TZVP

States and conformations

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