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	hartrees
Energy at 0K	-213.745466
Energy at 298.15K	-213.758012
HF Energy	-213.745466
Nuclear repulsion energy	193.113216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3472	0.40
2	A	3439	3395	2.35
3	A	3039	3000	47.90
4	A	3037	2997	35.45
5	A	3029	2990	74.03
6	A	3023	2984	12.97
7	A	2991	2952	36.52
8	A	2966	2927	41.74
9	A	2960	2921	24.80
10	A	2956	2918	18.92
11	A	2863	2826	76.80
12	A	1627	1606	28.61
13	A	1488	1469	14.89
14	A	1477	1458	4.29
15	A	1473	1454	1.27
16	A	1466	1447	1.60
17	A	1459	1440	1.25
18	A	1400	1381	11.17
19	A	1377	1359	0.68
20	A	1368	1350	4.98
21	A	1342	1325	3.21
22	A	1315	1298	0.19
23	A	1280	1263	6.90
24	A	1201	1185	0.22
25	A	1165	1150	1.22
26	A	1144	1129	3.95
27	A	1060	1047	1.62
28	A	1044	1031	19.15
29	A	949	936	0.23
30	A	917	905	2.61
31	A	912	900	6.54
32	A	899	887	13.04
33	A	812	802	95.17
34	A	778	768	6.16
35	A	475	468	6.21
36	A	409	404	0.48
37	A	360	356	0.21
38	A	269	266	11.80
39	A	257	254	6.23
40	A	228	225	13.84
41	A	211	209	12.81
42	A	112	111	3.50

Atom	x (Å)	y (Å)	z (Å)
N1	-2.020	-0.031	-0.199
H2	-2.823	-0.585	0.084
H3	-2.132	0.877	0.245
C4	-0.775	-0.674	0.249
H5	-0.664	-0.700	1.349
H6	-0.807	-1.717	-0.089
C7	1.726	-0.802	0.018
H8	1.874	-0.825	1.105
H9	1.657	-1.838	-0.333
H10	2.621	-0.355	-0.428
C11	0.601	1.456	0.113
H12	1.507	1.916	-0.298
H13	-0.249	2.064	-0.212
H14	0.667	1.514	1.208
C15	0.470	-0.001	-0.346
H16	0.349	-0.009	-1.438

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0163	1.0165	1.4711	2.1640	2.0803	3.8305	4.1828	4.0986	4.6573	3.0291	4.0288	2.7432	3.4028	2.4941	2.6726
H2	1.0163		1.6250	2.0563	2.5045	2.3184	4.5545	4.8126	4.6697	5.4723	3.9862	5.0142	3.7060	4.2240	3.3716	3.5644
H3	1.0165	1.6250		2.0605	2.4200	2.9317	4.2133	4.4366	4.6961	4.9554	2.7966	3.8224	2.2729	3.0268	2.8088	3.1254
C4	1.4711	2.0563	2.0605		1.1065	1.0968	2.5150	2.7883	2.7576	3.4772	2.5395	3.4943	2.8266	2.7899	1.5348	2.1328
H5	2.1640	2.5045	2.4200	1.1065		1.7676	2.7381	2.5534	3.0841	3.7511	2.7885	3.7767	3.2018	2.5863	2.1557	3.0447
H6	2.0803	2.3184	2.9317	1.0968	1.7676		2.6953	3.0674	2.4783	3.7039	3.4774	4.3118	3.8246	3.7801	2.1540	2.4643
C7	3.8305	4.5545	4.2133	2.5150	2.7381	2.6953		1.0973	1.0958	1.0951	2.5245	2.7445	3.4885	2.8107	1.5332	2.1553
H8	4.1828	4.8126	4.4366	2.7883	2.5534	3.0674	1.0973		1.7719	1.7690	2.7945	3.1007	3.8202	2.6343	2.1805	3.0755
H9	4.0986	4.6697	4.6961	2.7576	3.0841	2.4783	1.0958	1.7719		1.7714	3.4874	3.7565	4.3442	3.8190	2.1863	2.5053
H10	4.6573	5.4723	4.9554	3.4772	3.7511	3.7039	1.0951	1.7690	1.7714		2.7661	2.5324	3.7595	3.1602	2.1811	2.5101
C11	3.0291	3.9862	2.7966	2.5395	2.7885	3.4774	2.5245	2.7945	3.4874	2.7661		1.0954	1.0947	1.0980	1.5336	2.1480
H12	4.0288	5.0142	3.8224	3.4943	3.7767	4.3118	2.7445	3.1007	3.7565	2.5324	1.0954		1.7637	1.7701	2.1798	2.5185
H13	2.7432	3.7060	2.2729	2.8266	3.2018	3.8246	3.4885	3.8202	4.3442	3.7595	1.0947	1.7637		1.7770	2.1915	2.4811
H14	3.4028	4.2240	3.0268	2.7899	2.5863	3.7801	2.8107	2.6343	3.8190	3.1602	1.0980	1.7701	1.7770		2.1787	3.0685
C15	2.4941	3.3716	2.8088	1.5348	2.1557	2.1540	1.5332	2.1805	2.1863	2.1811	1.5336	2.1798	2.1915	2.1787		1.0987
H16	2.6726	3.5644	3.1254	2.1328	3.0447	2.4643	2.1553	3.0755	2.5053	2.5101	2.1480	2.5185	2.4811	3.0685	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.311	N1	C4	H6	107.214
N1	C4	C15	112.568	H2	N1	H3	105.773
H2	N1	C4	110.248	H3	N1	C4	110.425
C4	C15	C7	110.204	C4	C15	C11	112.021
C4	C15	H16	106.840	H5	C4	H6	106.471
H5	C4	C15	108.356	H6	C4	C15	108.652
C7	C15	C11	110.859	C7	C15	H16	108.631
H8	C7	H9	107.736	H8	C7	H10	107.571
H8	C7	C15	110.847	H9	C7	H10	107.822
H9	C7	C15	111.490	H10	C7	C15	111.202
C11	C15	H16	108.125	H12	C11	H13	107.237
H12	C11	H14	107.515	H12	C11	C15	110.944
H13	C11	H14	108.369	H13	C11	C15	111.880
H14	C11	C15	110.718

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.745
2	H	0.176
3	H	0.177
4	C	0.106
5	H	0.111
6	H	0.098
7	C	-0.381
8	H	0.129
9	H	0.117
10	H	0.116
11	C	-0.389
12	H	0.117
13	H	0.119
14	H	0.127
15	C	0.025
16	H	0.099

	x	y	z	Total
	-0.087	-0.124	1.056	1.066
CHELPG
AIM
ESP

	x	y	z
x	10.411	-0.113	0.058
y	-0.113	9.511	-0.100
z	0.058	-0.100	8.557

<r²>	151.424
(<r²>)^1/2	12.305

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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