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	hartrees
Energy at 0K	-212.350227
Energy at 298.15K	-212.363164
Nuclear repulsion energy	185.797284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3383	1.11
2	A'	3227	2938	64.82
3	A'	3174	2890	72.02
4	A'	3159	2877	28.81
5	A'	3152	2870	45.26
6	A'	3138	2857	26.40
7	A'	1781	1622	28.32
8	A'	1611	1467	4.04
9	A'	1601	1458	0.84
10	A'	1589	1447	0.61
11	A'	1587	1445	0.37
12	A'	1534	1396	9.80
13	A'	1520	1384	1.96
14	A'	1484	1352	3.37
15	A'	1381	1258	6.85
16	A'	1222	1113	6.48
17	A'	1169	1064	28.39
18	A'	1130	1029	2.19
19	A'	1081	985	15.07
20	A'	972	885	31.75
21	A'	917	835	142.03
22	A'	458	417	4.76
23	A'	417	380	0.34
24	A'	197	180	2.17
25	A"	3796	3457	1.28
26	A"	3225	2937	150.52
27	A"	3213	2926	30.07
28	A"	3184	2899	10.99
29	A"	3161	2878	4.04
30	A"	1593	1451	6.04
31	A"	1490	1357	0.25
32	A"	1424	1297	0.26
33	A"	1401	1276	0.05
34	A"	1320	1202	0.00
35	A"	1113	1013	0.46
36	A"	980	892	0.03
37	A"	837	762	0.28
38	A"	778	709	1.87
39	A"	286	260	44.58
40	A"	267	243	0.97
41	A"	128	117	0.00
42	A"	114	104	2.98

Atom	x (Å)	y (Å)	z (Å)
N1	2.526	0.432	0.000
C2	1.339	-0.410	0.000
C3	0.000	0.330	0.000
C4	-1.207	-0.609	0.000
C5	-2.546	0.129	0.000
H6	2.543	1.029	0.806
H7	2.543	1.029	-0.806
H8	1.395	-1.062	0.874
H9	1.395	-1.062	-0.874
H10	-0.047	0.984	-0.877
H11	-0.047	0.984	0.877
H12	-1.156	-1.262	0.875
H13	-1.156	-1.262	-0.875
H14	-3.381	-0.573	0.000
H15	-2.644	0.765	0.882
H16	-2.644	0.765	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4560	2.5281	3.8756	5.0807	1.0033	1.0033	2.0682	2.0682	2.7736	2.7736	4.1463	4.1463	5.9921	5.2554	5.2554
C2	1.4560		1.5298	2.5536	3.9215	2.0429	2.0429	1.0916	1.0916	2.1523	2.1523	2.7773	2.7773	4.7227	4.2452	4.2452
C3	2.5281	1.5298		1.5291	2.5535	2.7580	2.7580	2.1557	2.1557	1.0947	1.0947	2.1531	2.1531	3.4996	2.8210	2.8210
C4	3.8756	2.5536	1.5291		1.5281	4.1710	4.1710	2.7819	2.7819	2.1565	2.1565	1.0933	1.0933	2.1744	2.1747	2.1747
C5	5.0807	3.9215	2.5535	1.5281		5.2302	5.2302	4.2081	4.2081	2.7827	2.7827	2.1521	2.1521	1.0909	1.0919	1.0919
H6	1.0033	2.0429	2.7580	4.1710	5.2302		1.6122	2.3872	2.9182	3.0891	2.5914	4.3517	4.6646	6.1898	5.1945	5.4614
H7	1.0033	2.0429	2.7580	4.1710	5.2302	1.6122		2.9182	2.3872	2.5914	3.0891	4.6646	4.3517	6.1898	5.4614	5.1945
H8	2.0682	1.0916	2.1557	2.7819	4.2081	2.3872	2.9182		1.7477	3.0544	2.5029	2.5583	3.0989	4.8798	4.4329	4.7680
H9	2.0682	1.0916	2.1557	2.7819	4.2081	2.9182	2.3872	1.7477		2.5029	3.0544	3.0989	2.5583	4.8798	4.7680	4.4329
H10	2.7736	2.1523	1.0947	2.1565	2.7827	3.0891	2.5914	3.0544	2.5029		1.7536	3.0565	2.5047	3.7827	3.1443	2.6064
H11	2.7736	2.1523	1.0947	2.1565	2.7827	2.5914	3.0891	2.5029	3.0544	1.7536		2.5047	3.0565	3.7827	2.6064	3.1443
H12	4.1463	2.7773	2.1531	1.0933	2.1521	4.3517	4.6646	2.5583	3.0989	3.0565	2.5047		1.7500	2.4887	2.5147	3.0677
H13	4.1463	2.7773	2.1531	1.0933	2.1521	4.6646	4.3517	3.0989	2.5583	2.5047	3.0565	1.7500		2.4887	3.0677	2.5147
H14	5.9921	4.7227	3.4996	2.1744	1.0909	6.1898	6.1898	4.8798	4.8798	3.7827	3.7827	2.4887	2.4887		1.7635	1.7635
H15	5.2554	4.2452	2.8210	2.1747	1.0919	5.1945	5.4614	4.4329	4.7680	3.1443	2.6064	2.5147	3.0677	1.7635		1.7640
H16	5.2554	4.2452	2.8210	2.1747	1.0919	5.4614	5.1945	4.7680	4.4329	2.6064	3.1443	3.0677	2.5147	1.7635	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.691	N1	C2	H8	107.687
N1	C2	H9	107.687	C2	N1	H6	110.998
C2	N1	H7	110.998	C2	C3	C4	113.192
C2	C3	H10	109.057	C2	C3	H11	109.057
C3	C2	H8	109.504	C3	C2	H9	109.504
C3	C4	C5	113.285	C3	C4	H12	109.253
C3	C4	H13	109.253	C4	C3	H10	109.438
C4	C3	H11	109.438	C4	C5	H14	111.146
C4	C5	H15	111.110	C4	C5	H16	111.110
C5	C4	H12	109.244	C5	C4	H13	109.244
H6	N1	H7	106.922	H8	C2	H9	106.352
H10	C3	H11	106.435	H12	C4	H13	106.326
H14	C5	H15	107.780	H14	C5	H16	107.780
H15	C5	H16	107.752

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.416
2	C	0.876
3	C	0.079
4	C	0.265
5	C	0.424
6	H	-0.015
7	H	-0.015
8	H	-0.163
9	H	-0.163
10	H	-0.158
11	H	-0.158
12	H	-0.162
13	H	-0.162
14	H	-0.072
15	H	-0.080
16	H	-0.080

	x	y	z	Total
	-1.178	0.737	0.000	1.389
CHELPG
AIM
ESP

	x	y	z
x	10.004	0.182	0.000
y	0.182	8.220	0.000
z	0.000	0.000	7.691

<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-pVDZ

States and conformations

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