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	hartrees
Energy at 0K	-213.744341
Energy at 298.15K	-213.756886
HF Energy	-213.744341
Nuclear repulsion energy	184.834340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3365	2.75
2	A'	3043	2999	49.79
3	A'	2973	2930	68.54
4	A'	2970	2927	72.01
5	A'	2960	2917	7.05
6	A'	2945	2902	14.45
7	A'	1642	1618	23.11
8	A'	1486	1464	5.22
9	A'	1474	1453	0.62
10	A'	1464	1443	0.27
11	A'	1457	1436	0.14
12	A'	1388	1368	1.76
13	A'	1370	1350	9.42
14	A'	1356	1336	2.22
15	A'	1271	1253	5.04
16	A'	1118	1102	5.22
17	A'	1055	1039	4.51
18	A'	1033	1019	5.59
19	A'	987	972	27.86
20	A'	892	880	20.44
21	A'	835	823	168.69
22	A'	422	416	5.49
23	A'	385	380	0.30
24	A'	176	173	2.52
25	A"	3498	3448	0.44
26	A"	3039	2995	79.14
27	A"	3013	2970	71.90
28	A"	2992	2949	3.73
29	A"	2970	2928	1.69
30	A"	1475	1453	6.99
31	A"	1370	1350	0.89
32	A"	1313	1294	0.30
33	A"	1290	1271	0.01
34	A"	1208	1190	0.00
35	A"	1039	1024	0.42
36	A"	911	898	0.00
37	A"	780	769	0.43
38	A"	730	719	2.72
39	A"	291	287	47.40
40	A"	243	239	0.14
41	A"	117	115	0.13
42	A"	104	103	2.78

Atom	x (Å)	y (Å)	z (Å)
N1	2.552	0.401	0.000
C2	1.338	-0.427	0.000
C3	0.000	0.328	0.000
C4	-1.222	-0.597	0.000
C5	-2.552	0.162	0.000
H6	2.552	1.012	0.814
H7	2.552	1.012	-0.814
H8	1.382	-1.086	0.878
H9	1.382	-1.086	-0.878
H10	-0.039	0.988	-0.881
H11	-0.039	0.988	0.881
H12	-1.175	-1.256	0.879
H13	-1.175	-1.256	-0.879
H14	-3.407	-0.525	0.000
H15	-2.639	0.804	0.885
H16	-2.639	0.804	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4688	2.5525	3.9030	5.1095	1.0183	1.0183	2.0854	2.0854	2.7981	2.7981	4.1714	4.1714	6.0301	5.2810	5.2810
C2	1.4688		1.5364	2.5655	3.9346	2.0510	2.0510	1.0990	1.0990	2.1615	2.1615	2.7880	2.7880	4.7461	4.2563	4.2563
C3	2.5525	1.5364		1.5325	2.5578	2.7645	2.7645	2.1639	2.1639	1.1011	1.1011	2.1593	2.1593	3.5124	2.8240	2.8240
C4	3.9030	2.5655	1.5325		1.5314	4.1823	4.1823	2.7914	2.7914	2.1650	2.1650	1.0997	1.0997	2.1864	2.1806	2.1806
C5	5.1095	3.9346	2.5578	1.5314		5.2382	5.2382	4.2201	4.2201	2.7889	2.7889	2.1635	2.1635	1.0965	1.0974	1.0974
H6	1.0183	2.0510	2.7645	4.1823	5.2382		1.6287	2.4030	2.9384	3.0958	2.5913	4.3629	4.6794	6.2077	5.1955	5.4660
H7	1.0183	2.0510	2.7645	4.1823	5.2382	1.6287		2.9384	2.4030	2.5913	3.0958	4.6794	4.3629	6.2077	5.4660	5.1955
H8	2.0854	1.0990	2.1639	2.7914	4.2201	2.4030	2.9384		1.7559	3.0683	2.5141	2.5624	3.1067	4.9014	4.4436	4.7806
H9	2.0854	1.0990	2.1639	2.7914	4.2201	2.9384	2.4030	1.7559		2.5141	3.0683	3.1067	2.5624	4.9014	4.7806	4.4436
H10	2.7981	2.1615	1.1011	2.1650	2.7889	3.0958	2.5913	3.0683	2.5141		1.7618	3.0696	2.5153	3.7964	3.1489	2.6070
H11	2.7981	2.1615	1.1011	2.1650	2.7889	2.5913	3.0958	2.5141	3.0683	1.7618		2.5153	3.0696	3.7964	2.6070	3.1489
H12	4.1714	2.7880	2.1593	1.0997	2.1635	4.3629	4.6794	2.5624	3.1067	3.0696	2.5153		1.7573	2.5082	2.5281	3.0826
H13	4.1714	2.7880	2.1593	1.0997	2.1635	4.6794	4.3629	3.1067	2.5624	2.5153	3.0696	1.7573		2.5082	3.0826	2.5281
H14	6.0301	4.7461	3.5124	2.1864	1.0965	6.2077	6.2077	4.9014	4.9014	3.7964	3.7964	2.5082	2.5082		1.7723	1.7723
H15	5.2810	4.2563	2.8240	2.1806	1.0974	5.1955	5.4660	4.4436	4.7806	3.1489	2.6070	2.5281	3.0826	1.7723		1.7704
H16	5.2810	4.2563	2.8240	2.1806	1.0974	5.4660	5.1955	4.7806	4.4436	2.6070	3.1489	3.0826	2.5281	1.7723	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.275	N1	C2	H8	107.744
N1	C2	H9	107.744	C2	N1	H6	109.783
C2	N1	H7	109.783	C2	C3	C4	113.434
C2	C3	H10	108.957	C2	C3	H11	108.957
C3	C2	H8	109.272	C3	C2	H9	109.272
C3	C4	C5	113.194	C3	C4	H12	109.130
C3	C4	H13	109.130	C4	C3	H10	109.491
C4	C3	H11	109.491	C4	C5	H14	111.542
C4	C5	H15	111.017	C4	C5	H16	111.017
C5	C4	H12	109.537	C5	C4	H13	109.537
H6	N1	H7	106.203	H8	C2	H9	106.048
H10	C3	H11	106.259	H12	C4	H13	106.064
H14	C5	H15	107.775	H14	C5	H16	107.775
H15	C5	H16	107.539

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

using model chemistry: B97D3/TZVP

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	-0.368
2	C	-0.164
3	C	-0.214
4	C	-0.162
5	C	-0.325
6	H	0.182
7	H	0.182
8	H	0.106
9	H	0.106
10	H	0.078
11	H	0.078
12	H	0.093
13	H	0.093
14	H	0.114
15	H	0.101
16	H	0.101

	x	y	z	Total
	-1.134	0.801	0.000	1.388
CHELPG
AIM
ESP

	x	y	z
x	10.378	0.251	0.000
y	0.251	8.404	0.000
z	0.000	0.000	7.998

<r²>	195.616
(<r²>)^1/2	13.986

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

using model chemistry: B97D3/TZVP

States and conformations

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