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	hartrees
Energy at 0K	-213.500834
Energy at 298.15K	-213.513321
Nuclear repulsion energy	192.349708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3428	0.34
2	A	3372	3353	3.29
3	A	3048	3030	33.35
4	A	3047	3029	22.73
5	A	3036	3019	54.89
6	A	3032	3014	9.28
7	A	2983	2966	36.56
8	A	2960	2943	34.18
9	A	2956	2939	16.93
10	A	2953	2936	20.96
11	A	2834	2818	83.85
12	A	1591	1581	19.81
13	A	1437	1429	12.27
14	A	1427	1419	3.70
15	A	1422	1414	2.34
16	A	1412	1403	1.81
17	A	1407	1399	1.13
18	A	1370	1362	7.89
19	A	1344	1336	1.42
20	A	1334	1327	8.91
21	A	1313	1305	0.82
22	A	1292	1285	0.66
23	A	1251	1243	7.34
24	A	1188	1181	0.50
25	A	1156	1149	1.61
26	A	1130	1123	3.36
27	A	1067	1060	8.89
28	A	1061	1055	4.25
29	A	934	929	0.34
30	A	918	913	8.52
31	A	901	896	42.10
32	A	889	884	4.16
33	A	833	828	64.76
34	A	788	783	2.55
35	A	472	470	6.26
36	A	403	400	0.64
37	A	349	347	0.24
38	A	271	270	11.93
39	A	254	253	0.65
40	A	228	227	7.36
41	A	209	208	27.48
42	A	106	105	4.96

Atom	x (Å)	y (Å)	z (Å)
N1	-2.014	-0.025	-0.202
H2	-2.817	-0.608	0.076
H3	-2.138	0.844	0.338
C4	-0.776	-0.686	0.239
H5	-0.653	-0.753	1.353
H6	-0.806	-1.734	-0.131
C7	1.737	-0.790	0.023
H8	1.887	-0.816	1.125
H9	1.680	-1.841	-0.331
H10	2.643	-0.333	-0.424
C11	0.583	1.461	0.109
H12	1.484	1.947	-0.318
H13	-0.295	2.055	-0.216
H14	0.660	1.532	1.217
C15	0.474	-0.002	-0.343
H16	0.352	-0.009	-1.450

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0300	1.0309	1.4707	2.1907	2.0940	3.8348	4.1957	4.1180	4.6722	3.0084	4.0175	2.6985	3.4045	2.4920	2.6752
H2	1.0300		1.6243	2.0484	2.5165	2.3139	4.5574	4.8236	4.6801	5.4891	3.9799	5.0179	3.6790	4.2393	3.3719	3.5676
H3	1.0309	1.6243		2.0507	2.4049	2.9396	4.2170	4.4244	4.7149	4.9819	2.7994	3.8426	2.2736	3.0124	2.8284	3.1820
C4	1.4707	2.0484	2.0507		1.1234	1.1116	2.5243	2.8098	2.7730	3.5003	2.5442	3.5144	2.8196	2.8181	1.5392	2.1406
H5	2.1907	2.5165	2.4049	1.1234		1.7858	2.7354	2.5514	3.0762	3.7679	2.8240	3.8274	3.2362	2.6391	2.1706	3.0694
H6	2.0940	2.3139	2.9396	1.1116	1.7858		2.7164	3.1096	2.4960	3.7338	3.4919	4.3391	3.8240	3.8256	2.1641	2.4608
C7	3.8348	4.5574	4.2170	2.5243	2.7354	2.7164		1.1116	1.1099	1.1091	2.5310	2.7701	3.5044	2.8247	1.5335	2.1677
H8	4.1957	4.8236	4.4244	2.8098	2.5514	3.1096	1.1116		1.7917	1.7894	2.8135	3.1431	3.8474	2.6515	2.1943	3.1042
H9	4.1180	4.6801	4.7149	2.7730	3.0762	2.4960	1.1099	1.7917		1.7915	3.5066	3.7927	4.3690	3.8487	2.1993	2.5240
H10	4.6722	5.4891	4.9819	3.5003	3.7679	3.7338	1.1091	1.7894	1.7915		2.7826	2.5594	3.7913	3.1782	2.1956	2.5308
C11	3.0084	3.9799	2.7994	2.5442	2.8240	3.4919	2.5310	2.8135	3.5066	2.7826		1.1094	1.1090	1.1125	1.5348	2.1553
H12	4.0175	5.0179	3.8426	3.5144	3.8274	4.3391	2.7701	3.1431	3.7927	2.5594	1.1094		1.7852	1.7907	2.1951	2.5276
H13	2.6985	3.6790	2.2736	2.8196	3.2362	3.8240	3.5044	3.8474	4.3690	3.7913	1.1090	1.7852		1.7996	2.1992	2.4901
H14	3.4045	4.2393	3.0124	2.8181	2.6391	3.8256	2.8247	2.6515	3.8487	3.1782	1.1125	1.7907	1.7996		2.1958	3.0956
C15	2.4920	3.3719	2.8284	1.5392	2.1706	2.1641	1.5335	2.1943	2.1993	2.1956	1.5348	2.1951	2.1992	2.1958		1.1135
H16	2.6752	3.5676	3.1820	2.1406	3.0694	2.4608	2.1677	3.1042	2.5240	2.5308	2.1553	2.5276	2.4901	3.0956	1.1135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.576	N1	C4	H6	107.553
N1	C4	C15	111.753	H2	N1	H3	104.023
H2	N1	C4	108.711	H3	N1	C4	108.845
C4	C15	C7	110.479	C4	C15	C11	111.722
C4	C15	H16	106.496	H5	C4	H6	106.073
H5	C4	C15	108.210	H6	C4	C15	108.369
C7	C15	C11	111.156	C7	C15	H16	108.917
H8	C7	H9	107.510	H8	C7	H10	107.371
H8	C7	C15	111.106	H9	C7	H10	107.683
H9	C7	C15	111.606	H10	C7	C15	111.358
C11	C15	H16	107.888	H12	C11	H13	107.172
H12	C11	H14	107.405	H12	C11	C15	111.216
H13	C11	H14	108.205	H13	C11	C15	111.560
H14	C11	C15	111.088

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

using model chemistry: PBEPBE/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	-0.165
2	H	0.075
3	H	0.074
4	C	0.023
5	H	-0.001
6	H	0.019
7	C	-0.015
8	H	0.024
9	H	0.023
10	H	0.024
11	C	-0.026
12	H	0.027
13	H	0.028
14	H	0.021
15	C	-0.140
16	H	0.008

	x	y	z	Total
	-0.358	-0.145	1.024	1.094
CHELPG
AIM
ESP

	x	y	z
x	9.236	-0.019	-0.069
y	-0.019	8.485	-0.003
z	-0.069	-0.003	7.286

<r²>	151.541
(<r²>)^1/2	12.310

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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