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	hartrees
Energy at 0K	-212.582715
Energy at 298.15K	-212.595374
Nuclear repulsion energy	184.726572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3297	0.98
2	A'	3142	2999	32.38
3	A'	3071	2932	74.11
4	A'	3066	2927	22.87
5	A'	3062	2923	3.42
6	A'	3048	2909	6.83
7	A'	1732	1654	21.42
8	A'	1572	1500	8.56
9	A'	1559	1488	4.27
10	A'	1547	1477	0.13
11	A'	1539	1470	0.92
12	A'	1463	1396	7.21
13	A'	1408	1344	4.77
14	A'	1405	1342	0.59
15	A'	1328	1268	0.04
16	A'	1159	1106	8.35
17	A'	1096	1046	1.29
18	A'	1065	1016	3.67
19	A'	1004	959	20.95
20	A'	925	883	7.25
21	A'	708	676	300.06
22	A'	427	407	7.71
23	A'	397	379	0.58
24	A'	178	170	2.54
25	A"	3555	3393	0.14
26	A"	3143	3000	63.17
27	A"	3123	2982	35.79
28	A"	3101	2960	0.86
29	A"	3079	2940	0.51
30	A"	1568	1497	10.45
31	A"	1416	1352	1.46
32	A"	1376	1313	0.20
33	A"	1349	1288	0.03
34	A"	1264	1206	0.19
35	A"	1083	1034	0.60
36	A"	950	907	0.26
37	A"	806	769	0.97
38	A"	753	719	7.23
39	A"	302	288	62.59
40	A"	249	238	0.09
41	A"	129	123	0.75
42	A"	113	108	2.95

Atom	x (Å)	y (Å)	z (Å)
N1	2.548	0.368	0.000
C2	1.325	-0.452	0.000
C3	0.000	0.335	0.000
C4	-1.229	-0.586	0.000
C5	-2.547	0.204	0.000
H6	2.615	0.952	0.835
H7	2.615	0.952	-0.835
H8	1.355	-1.104	0.881
H9	1.355	-1.104	-0.881
H10	-0.031	0.986	-0.885
H11	-0.031	0.986	0.885
H12	-1.190	-1.237	0.883
H13	-1.190	-1.237	-0.883
H14	-3.412	-0.467	0.000
H15	-2.610	0.844	0.887
H16	-2.610	0.844	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4730	2.5484	3.8958	5.0973	1.0212	1.0212	2.0897	2.0897	2.7956	2.7956	4.1633	4.1633	6.0182	5.2550	5.2550
C2	1.4730		1.5411	2.5573	3.9266	2.0818	2.0818	1.0964	1.0964	2.1654	2.1654	2.7787	2.7787	4.7367	4.2363	4.2363
C3	2.5484	1.5411		1.5358	2.5499	2.8134	2.8134	2.1645	2.1645	1.0991	1.0991	2.1608	2.1608	3.5049	2.8028	2.8028
C4	3.8958	2.5573	1.5358		1.5362	4.2235	4.2235	2.7792	2.7792	2.1656	2.1656	1.0979	1.0979	2.1861	2.1767	2.1767
C5	5.0973	3.9266	2.5499	1.5362		5.2817	5.2817	4.2087	4.2087	2.7793	2.7793	2.1672	2.1672	1.0950	1.0957	1.0957
H6	1.0212	2.0818	2.8134	4.2235	5.2817		1.6702	2.4119	2.9597	3.1558	2.6462	4.3904	4.7143	6.2476	5.2257	5.5018
H7	1.0212	2.0818	2.8134	4.2235	5.2817	1.6702		2.9597	2.4119	2.6462	3.1558	4.7143	4.3904	6.2476	5.5018	5.2257
H8	2.0897	1.0964	2.1645	2.7792	4.2087	2.4119	2.9597		1.7618	3.0674	2.5080	2.5492	3.0998	4.8897	4.4179	4.7585
H9	2.0897	1.0964	2.1645	2.7792	4.2087	2.9597	2.4119	1.7618		2.5080	3.0674	3.0998	2.5492	4.8897	4.7585	4.4179
H10	2.7956	2.1654	1.0991	2.1656	2.7793	3.1558	2.6462	3.0674	2.5080		1.7704	3.0682	2.5076	3.7851	3.1322	2.5827
H11	2.7956	2.1654	1.0991	2.1656	2.7793	2.6462	3.1558	2.5080	3.0674	1.7704		2.5076	3.0682	3.7851	2.5827	3.1322
H12	4.1633	2.7787	2.1608	1.0979	2.1672	4.3904	4.7143	2.5492	3.0998	3.0682	2.5076		1.7656	2.5116	2.5196	3.0790
H13	4.1633	2.7787	2.1608	1.0979	2.1672	4.7143	4.3904	3.0998	2.5492	2.5076	3.0682	1.7656		2.5116	3.0790	2.5196
H14	6.0182	4.7367	3.5049	2.1861	1.0950	6.2476	6.2476	4.8897	4.8897	3.7851	3.7851	2.5116	2.5116		1.7748	1.7748
H15	5.2550	4.2363	2.8028	2.1767	1.0957	5.2257	5.5018	4.4179	4.7585	3.1322	2.5827	2.5196	3.0790	1.7748		1.7736
H16	5.2550	4.2363	2.8028	2.1767	1.0957	5.5018	5.2257	4.7585	4.4179	2.5827	3.1322	3.0790	2.5196	1.7748	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.431	N1	C2	H8	107.941
N1	C2	H9	107.941	C2	N1	H6	111.884
C2	N1	H7	111.884	C2	C3	C4	112.431
C2	C3	H10	109.056	C2	C3	H11	109.056
C3	C2	H8	109.137	C3	C2	H9	109.137
C3	C4	C5	112.212	C3	C4	H12	109.128
C3	C4	H13	109.128	C4	C3	H10	109.433
C4	C3	H11	109.433	C4	C5	H14	111.265
C4	C5	H15	110.477	C4	C5	H16	110.477
C5	C4	H12	109.598	C5	C4	H13	109.598
H6	N1	H7	109.712	H8	C2	H9	106.922
H10	C3	H11	107.296	H12	C4	H13	107.039
H14	C5	H15	108.226	H14	C5	H16	108.226
H15	C5	H16	108.067

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

using model chemistry: mPW1PW91/3-21G

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	-0.696
2	C	-0.269
3	C	-0.437
4	C	-0.443
5	C	-0.621
6	H	0.278
7	H	0.278
8	H	0.222
9	H	0.222
10	H	0.203
11	H	0.203
12	H	0.214
13	H	0.214
14	H	0.212
15	H	0.210
16	H	0.210

	x	y	z	Total
	-1.049	0.988	0.000	1.441
CHELPG
AIM
ESP

	x	y	z
x	7.922	0.448	0.000
y	0.448	6.516	0.000
z	0.000	0.000	6.574

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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