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	hartrees
Energy at 0K	-213.574674
Energy at 298.15K	-213.587289
HF Energy	-213.574674
Nuclear repulsion energy	185.583340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3381	0.74
2	A'	3137	2995	38.02
3	A'	3052	2914	47.13
4	A'	3051	2913	70.23
5	A'	3042	2904	13.86
6	A'	3024	2888	16.51
7	A'	1674	1599	33.26
8	A'	1510	1442	8.01
9	A'	1500	1432	1.07
10	A'	1490	1423	0.43
11	A'	1484	1417	0.23
12	A'	1416	1352	3.51
13	A'	1410	1346	10.37
14	A'	1378	1316	4.37
15	A'	1285	1227	1.86
16	A'	1150	1098	7.16
17	A'	1116	1065	18.87
18	A'	1084	1035	2.83
19	A'	1029	982	12.94
20	A'	920	878	18.05
21	A'	831	794	194.33
22	A'	431	411	6.92
23	A'	394	376	0.62
24	A'	180	172	2.76
25	A"	3636	3472	1.46
26	A"	3130	2989	55.65
27	A"	3101	2961	65.27
28	A"	3083	2943	6.15
29	A"	3059	2920	2.43
30	A"	1501	1433	9.83
31	A"	1390	1327	0.66
32	A"	1332	1272	0.28
33	A"	1308	1249	0.09
34	A"	1227	1171	0.01
35	A"	1045	998	0.55
36	A"	920	878	0.01
37	A"	786	751	0.52
38	A"	737	703	3.25
39	A"	280	267	53.92
40	A"	248	237	0.38
41	A"	123	118	0.10
42	A"	111	106	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	2.536	0.392	0.000
C2	1.330	-0.424	0.000
C3	0.000	0.330	0.000
C4	-1.216	-0.591	0.000
C5	-2.541	0.163	0.000
H6	2.566	0.994	0.816
H7	2.566	0.994	-0.816
H8	1.374	-1.084	0.876
H9	1.374	-1.084	-0.876
H10	-0.039	0.990	-0.879
H11	-0.039	0.990	0.879
H12	-1.170	-1.251	0.877
H13	-1.170	-1.251	-0.877
H14	-3.395	-0.522	0.000
H15	-2.630	0.805	0.884
H16	-2.630	0.805	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4558	2.5368	3.8789	5.0820	1.0146	1.0146	2.0731	2.0731	2.7862	2.7862	4.1474	4.1474	6.0007	5.2572	5.2572
C2	1.4558		1.5290	2.5520	3.9153	2.0501	2.0501	1.0978	1.0978	2.1559	2.1559	2.7755	2.7755	4.7259	4.2395	4.2395
C3	2.5368	1.5290		1.5257	2.5463	2.7733	2.7733	2.1571	2.1571	1.1003	1.1003	2.1534	2.1534	3.4999	2.8147	2.8147
C4	3.8789	2.5520	1.5257		1.5243	4.1813	4.1813	2.7779	2.7779	2.1586	2.1586	1.0987	1.0987	2.1795	2.1746	2.1746
C5	5.0820	3.9153	2.5463	1.5243		5.2379	5.2379	4.2005	4.2005	2.7777	2.7777	2.1562	2.1562	1.0948	1.0959	1.0959
H6	1.0146	2.0501	2.7733	4.1813	5.2379		1.6327	2.3965	2.9331	3.1084	2.6059	4.3586	4.6757	6.2042	5.1996	5.4701
H7	1.0146	2.0501	2.7733	4.1813	5.2379	1.6327		2.9331	2.3965	2.6059	3.1084	4.6757	4.3586	6.2042	5.4701	5.1996
H8	2.0731	1.0978	2.1571	2.7779	4.2005	2.3965	2.9331		1.7518	3.0625	2.5096	2.5486	3.0934	4.8803	4.4266	4.7636
H9	2.0731	1.0978	2.1571	2.7779	4.2005	2.9331	2.3965	1.7518		2.5096	3.0625	3.0934	2.5486	4.8803	4.7636	4.4266
H10	2.7862	2.1559	1.1003	2.1586	2.7777	3.1084	2.6059	3.0625	2.5096		1.7587	3.0637	2.5101	3.7841	3.1391	2.5973
H11	2.7862	2.1559	1.1003	2.1586	2.7777	2.6059	3.1084	2.5096	3.0625	1.7587		2.5101	3.0637	3.7841	2.5973	3.1391
H12	4.1474	2.7755	2.1534	1.0987	2.1562	4.3586	4.6757	2.5486	3.0934	3.0637	2.5101		1.7546	2.5002	2.5217	3.0758
H13	4.1474	2.7755	2.1534	1.0987	2.1562	4.6757	4.3586	3.0934	2.5486	2.5101	3.0637	1.7546		2.5002	3.0758	2.5217
H14	6.0007	4.7259	3.4999	2.1795	1.0948	6.2042	6.2042	4.8803	4.8803	3.7841	3.7841	2.5002	2.5002		1.7684	1.7684
H15	5.2572	4.2395	2.8147	2.1746	1.0959	5.1996	5.4701	4.4266	4.7636	3.1391	2.5973	2.5217	3.0758	1.7684		1.7674
H16	5.2572	4.2395	2.8147	2.1746	1.0959	5.4701	5.1996	4.7636	4.4266	2.5973	3.1391	3.0758	2.5217	1.7684	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.386	N1	C2	H8	107.724
N1	C2	H9	107.724	C2	N1	H6	110.900
C2	N1	H7	110.900	C2	C3	C4	113.322
C2	C3	H10	109.072	C2	C3	H11	109.072
C3	C2	H8	109.316	C3	C2	H9	109.316
C3	C4	C5	113.198	C3	C4	H12	109.195
C3	C4	H13	109.195	C4	C3	H10	109.507
C4	C3	H11	109.507	C4	C5	H14	111.590
C4	C5	H15	111.129	C4	C5	H16	111.129
C5	C4	H12	109.509	C5	C4	H13	109.509
H6	N1	H7	107.135	H8	C2	H9	105.859
H10	C3	H11	106.105	H12	C4	H13	105.981
H14	C5	H15	107.656	H14	C5	H16	107.656
H15	C5	H16	107.487

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.610
2	C	-0.315
3	C	-0.247
4	C	-0.217
5	C	-0.634
6	H	0.294
7	H	0.294
8	H	0.158
9	H	0.158
10	H	0.154
11	H	0.154
12	H	0.160
13	H	0.160
14	H	0.165
15	H	0.163
16	H	0.163

	x	y	z	Total
	-1.218	0.828	0.000	1.472
CHELPG
AIM
ESP

	x	y	z
x	9.957	0.114	0.000
y	0.114	8.208	0.000
z	0.000	0.000	7.557

<r²>	194.204
(<r²>)^1/2	13.936

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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