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	hartrees
Energy at 0K	-212.402960
Energy at 298.15K	-212.415898
Nuclear repulsion energy	186.362586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3384	1.24
2	A'	3210	2922	64.01
3	A'	3162	2878	71.48
4	A'	3151	2869	37.00
5	A'	3140	2859	33.33
6	A'	3127	2847	22.99
7	A'	1794	1633	28.51
8	A'	1630	1484	4.25
9	A'	1620	1474	0.90
10	A'	1608	1464	0.53
11	A'	1605	1461	0.22
12	A'	1541	1403	9.47
13	A'	1537	1399	1.75
14	A'	1500	1366	2.97
15	A'	1400	1274	6.83
16	A'	1226	1116	6.39
17	A'	1162	1058	27.08
18	A'	1123	1022	3.00
19	A'	1076	980	17.61
20	A'	971	884	24.62
21	A'	910	828	154.53
22	A'	458	417	4.65
23	A'	416	379	0.33
24	A'	196	179	2.11
25	A"	3794	3455	1.95
26	A"	3209	2921	143.23
27	A"	3196	2909	32.01
28	A"	3166	2882	9.52
29	A"	3143	2861	2.98
30	A"	1614	1470	6.01
31	A"	1499	1364	0.18
32	A"	1438	1309	0.25
33	A"	1412	1286	0.06
34	A"	1333	1213	0.00
35	A"	1120	1020	0.43
36	A"	987	898	0.02
37	A"	843	767	0.32
38	A"	785	714	1.93
39	A"	283	257	43.83
40	A"	264	240	0.99
41	A"	129	118	0.00
42	A"	115	105	2.82

Atom	x (Å)	y (Å)	z (Å)
N1	2.521	0.427	0.000
C2	1.335	-0.412	0.000
C3	0.000	0.329	0.000
C4	-1.207	-0.605	0.000
C5	-2.540	0.135	0.000
H6	2.549	1.017	0.805
H7	2.549	1.017	-0.805
H8	1.388	-1.061	0.868
H9	1.388	-1.061	-0.868
H10	-0.046	0.979	-0.871
H11	-0.046	0.979	0.871
H12	-1.157	-1.256	0.869
H13	-1.157	-1.256	-0.869
H14	-3.374	-0.557	0.000
H15	-2.636	0.768	0.876
H16	-2.636	0.768	-0.876

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4526	2.5227	3.8676	5.0692	0.9983	0.9983	2.0611	2.0611	2.7660	2.7660	4.1365	4.1365	5.9762	5.2416	5.2416
C2	1.4526		1.5268	2.5488	3.9134	2.0405	2.0405	1.0848	1.0848	2.1450	2.1450	2.7704	2.7704	4.7109	4.2340	4.2340
C3	2.5227	1.5268		1.5260	2.5474	2.7602	2.7602	2.1477	2.1477	1.0880	1.0880	2.1457	2.1457	3.4883	2.8120	2.8120
C4	3.8676	2.5488	1.5260		1.5251	4.1694	4.1694	2.7740	2.7740	2.1489	2.1489	1.0866	1.0866	2.1677	2.1669	2.1669
C5	5.0692	3.9134	2.5474	1.5251		5.2272	5.2272	4.1972	4.1972	2.7737	2.7737	2.1453	2.1453	1.0838	1.0848	1.0848
H6	0.9983	2.0405	2.7602	4.1694	5.2272		1.6096	2.3806	2.9088	3.0889	2.5958	4.3476	4.6582	6.1811	5.1913	5.4561
H7	0.9983	2.0405	2.7602	4.1694	5.2272	1.6096		2.9088	2.3806	2.5958	3.0889	4.6582	4.3476	6.1811	5.4561	5.1913
H8	2.0611	1.0848	2.1477	2.7740	4.1972	2.3806	2.9088		1.7357	3.0402	2.4939	2.5528	3.0876	4.8668	4.4204	4.7518
H9	2.0611	1.0848	2.1477	2.7740	4.1972	2.9088	2.3806	1.7357		2.4939	3.0402	3.0876	2.5528	4.8668	4.7518	4.4204
H10	2.7660	2.1450	1.0880	2.1489	2.7737	3.0889	2.5958	3.0402	2.4939		1.7417	3.0426	2.4961	3.7679	3.1312	2.5988
H11	2.7660	2.1450	1.0880	2.1489	2.7737	2.5958	3.0889	2.4939	3.0402	1.7417		2.4961	3.0426	3.7679	2.5988	3.1312
H12	4.1365	2.7704	2.1457	1.0866	2.1453	4.3476	4.6582	2.5528	3.0876	3.0426	2.4961		1.7381	2.4815	2.5065	3.0540
H13	4.1365	2.7704	2.1457	1.0866	2.1453	4.6582	4.3476	3.0876	2.5528	2.4961	3.0426	1.7381		2.4815	3.0540	2.5065
H14	5.9762	4.7109	3.4883	2.1677	1.0838	6.1811	6.1811	4.8668	4.8668	3.7679	3.7679	2.4815	2.4815		1.7517	1.7517
H15	5.2416	4.2340	2.8120	2.1669	1.0848	5.1913	5.4561	4.4204	4.7518	3.1312	2.5988	2.5065	3.0540	1.7517		1.7515
H16	5.2416	4.2340	2.8120	2.1669	1.0848	5.4561	5.1913	4.7518	4.4204	2.5988	3.1312	3.0540	2.5065	1.7517	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.688	N1	C2	H8	107.757
N1	C2	H9	107.757	C2	N1	H6	111.373
C2	N1	H7	111.373	C2	C3	C4	113.213
C2	C3	H10	109.081	C2	C3	H11	109.081
C3	C2	H8	109.476	C3	C2	H9	109.476
C3	C4	C5	113.212	C3	C4	H12	109.281
C3	C4	H13	109.281	C4	C3	H10	109.445
C4	C3	H11	109.445	C4	C5	H14	111.254
C4	C5	H15	111.128	C4	C5	H16	111.128
C5	C4	H12	109.303	C5	C4	H13	109.303
H6	N1	H7	107.437	H8	C2	H9	106.263
H10	C3	H11	106.345	H12	C4	H13	106.222
H14	C5	H15	107.748	H14	C5	H16	107.748
H15	C5	H16	107.665

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)

using model chemistry: HF/aug-cc-pVTZ

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	-0.680
2	C	-0.106
3	C	-0.338
4	C	-0.443
5	C	-0.987
6	H	0.086
7	H	0.086
8	H	0.265
9	H	0.265
10	H	0.260
11	H	0.260
12	H	0.261
13	H	0.261
14	H	0.276
15	H	0.267
16	H	0.267

	x	y	z	Total
	-1.147	0.733	0.000	1.361
CHELPG
AIM
ESP

	x	y	z
x	9.917	0.176	0.000
y	0.176	8.137	0.000
z	0.000	0.000	7.618

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)