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	hartrees
Energy at 0K	-213.827208
Energy at 298.15K	-213.839787
Nuclear repulsion energy	184.700907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3374	1.31
2	A'	3101	2990	45.28
3	A'	3031	2922	87.11
4	A'	3030	2922	29.55
5	A'	3017	2909	20.76
6	A'	3002	2894	18.00
7	A'	1668	1609	30.78
8	A'	1515	1461	5.85
9	A'	1504	1450	0.88
10	A'	1495	1441	0.51
11	A'	1488	1435	0.13
12	A'	1418	1367	1.78
13	A'	1403	1352	10.94
14	A'	1380	1331	3.05
15	A'	1291	1244	3.97
16	A'	1136	1096	5.44
17	A'	1084	1045	18.75
18	A'	1057	1020	3.57
19	A'	1005	969	16.84
20	A'	908	876	15.03
21	A'	823	794	190.64
22	A'	427	411	6.46
23	A'	389	375	0.40
24	A'	180	174	2.74
25	A"	3589	3460	0.61
26	A"	3097	2986	70.79
27	A"	3074	2964	63.65
28	A"	3051	2942	10.51
29	A"	3029	2920	2.63
30	A"	1504	1450	8.53
31	A"	1386	1336	0.53
32	A"	1332	1284	0.29
33	A"	1307	1260	0.10
34	A"	1228	1184	0.00
35	A"	1044	1007	0.53
36	A"	920	887	0.00
37	A"	788	760	0.51
38	A"	738	711	2.49
39	A"	277	267	52.54
40	A"	246	237	0.29
41	A"	121	117	0.12
42	A"	110	106	3.50

Atom	x (Å)	y (Å)	z (Å)
N1	2.552	0.396	0.000
C2	1.338	-0.426	0.000
C3	0.000	0.331	0.000
C4	-1.224	-0.594	0.000
C5	-2.558	0.162	0.000
H6	2.585	0.999	0.818
H7	2.585	0.999	-0.818
H8	1.385	-1.084	0.877
H9	1.385	-1.084	-0.877
H10	-0.039	0.991	-0.880
H11	-0.039	0.991	0.880
H12	-1.179	-1.253	0.878
H13	-1.179	-1.253	-0.878
H14	-3.409	-0.528	0.000
H15	-2.649	0.804	0.885
H16	-2.649	0.804	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4660	2.5531	3.9042	5.1156	1.0168	1.0168	2.0794	2.0794	2.8002	2.8002	4.1730	4.1730	6.0325	5.2920	5.2920
C2	1.4660		1.5378	2.5682	3.9405	2.0622	2.0622	1.0977	1.0977	2.1628	2.1628	2.7916	2.7916	4.7486	4.2657	4.2657
C3	2.5531	1.5378		1.5347	2.5636	2.7923	2.7923	2.1656	2.1656	1.1003	1.1003	2.1616	2.1616	3.5156	2.8327	2.8327
C4	3.9042	2.5682	1.5347		1.5333	4.2091	4.2091	2.7956	2.7956	2.1662	2.1662	1.0989	1.0989	2.1859	2.1834	2.1834
C5	5.1156	3.9405	2.5636	1.5333		5.2744	5.2744	4.2268	4.2268	2.7943	2.7943	2.1626	2.1626	1.0955	1.0965	1.0965
H6	1.0168	2.0622	2.7923	4.2091	5.2744		1.6369	2.4045	2.9417	3.1254	2.6243	4.3866	4.7028	6.2392	5.2383	5.5078
H7	1.0168	2.0622	2.7923	4.2091	5.2744	1.6369		2.9417	2.4045	2.6243	3.1254	4.7028	4.3866	6.2392	5.5078	5.2383
H8	2.0794	1.0977	2.1656	2.7956	4.2268	2.4045	2.9417		1.7546	3.0689	2.5160	2.5691	3.1115	4.9049	4.4537	4.7895
H9	2.0794	1.0977	2.1656	2.7956	4.2268	2.9417	2.4045	1.7546		2.5160	3.0689	3.1115	2.5691	4.9049	4.7895	4.4537
H10	2.8002	2.1628	1.1003	2.1662	2.7943	3.1254	2.6243	3.0689	2.5160		1.7599	3.0705	2.5174	3.8000	3.1566	2.6174
H11	2.8002	2.1628	1.1003	2.1662	2.7943	2.6243	3.1254	2.5160	3.0689	1.7599		2.5174	3.0705	3.8000	2.6174	3.1566
H12	4.1730	2.7916	2.1616	1.0989	2.1626	4.3866	4.7028	2.5691	3.1115	3.0705	2.5174		1.7560	2.5043	2.5286	3.0822
H13	4.1730	2.7916	2.1616	1.0989	2.1626	4.7028	4.3866	3.1115	2.5691	2.5174	3.0705	1.7560		2.5043	3.0822	2.5286
H14	6.0325	4.7486	3.5156	2.1859	1.0955	6.2392	6.2392	4.9049	4.9049	3.8000	3.8000	2.5043	2.5043		1.7696	1.7696
H15	5.2920	4.2657	2.8327	2.1834	1.0965	5.2383	5.5078	4.4537	4.7895	3.1566	2.6174	2.5286	3.0822	1.7696		1.7691
H16	5.2920	4.2657	2.8327	2.1834	1.0965	5.5078	5.2383	4.7895	4.4537	2.6174	3.1566	3.0822	2.5286	1.7696	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.400	N1	C2	H8	107.539
N1	C2	H9	107.539	C2	N1	H6	111.025
C2	N1	H7	111.025	C2	C3	C4	113.410
C2	C3	H10	109.008	C2	C3	H11	109.008
C3	C2	H8	109.379	C3	C2	H9	109.379
C3	C4	C5	113.352	C3	C4	H12	109.205
C3	C4	H13	109.205	C4	C3	H10	109.478
C4	C3	H11	109.478	C4	C5	H14	111.425
C4	C5	H15	111.165	C4	C5	H16	111.165
C5	C4	H12	109.377	C5	C4	H13	109.377
H6	N1	H7	107.204	H8	C2	H9	106.109
H10	C3	H11	106.207	H12	C4	H13	106.066
H14	C5	H15	107.673	H14	C5	H16	107.673
H15	C5	H16	107.553

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

using model chemistry: B3LYP/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	-0.603
2	C	-0.268
3	C	-0.186
4	C	-0.162
5	C	-0.587
6	H	0.281
7	H	0.281
8	H	0.137
9	H	0.137
10	H	0.131
11	H	0.131
12	H	0.137
13	H	0.137
14	H	0.145
15	H	0.144
16	H	0.144

	x	y	z	Total
	-1.229	0.808	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	10.165	0.110	0.000
y	0.110	8.320	0.000
z	0.000	0.000	7.633

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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