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	hartrees
Energy at 0K	-213.663300
Energy at 298.15K	-213.675867
Nuclear repulsion energy	183.153354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3313	6.71
2	A'	3012	3017	45.00
3	A'	2943	2948	37.53
4	A'	2932	2937	98.13
5	A'	2924	2929	0.05
6	A'	2908	2913	19.87
7	A'	1609	1611	11.63
8	A'	1446	1448	1.34
9	A'	1434	1436	0.41
10	A'	1422	1424	0.46
11	A'	1416	1418	0.20
12	A'	1359	1362	1.30
13	A'	1344	1346	8.67
14	A'	1329	1331	2.79
15	A'	1245	1247	14.82
16	A'	1108	1110	7.13
17	A'	1049	1051	1.18
18	A'	1026	1028	6.01
19	A'	981	983	39.37
20	A'	887	889	61.24
21	A'	861	862	79.51
22	A'	416	417	3.87
23	A'	378	379	0.22
24	A'	176	176	1.72
25	A"	3378	3383	3.94
26	A"	3007	3012	64.22
27	A"	2972	2977	83.08
28	A"	2954	2959	2.09
29	A"	2931	2936	2.53
30	A"	1431	1433	4.71
31	A"	1350	1352	1.31
32	A"	1284	1286	0.45
33	A"	1265	1267	0.05
34	A"	1185	1187	0.01
35	A"	1022	1024	0.46
36	A"	895	897	0.00
37	A"	769	770	0.26
38	A"	728	729	3.23
39	A"	321	322	38.02
40	A"	249	249	0.06
41	A"	123	123	0.44
42	A"	112	112	1.71

Atom	x (Å)	y (Å)	z (Å)
N1	2.574	0.422	0.000
C2	1.357	-0.419	0.000
C3	0.000	0.326	0.000
C4	-1.228	-0.609	0.000
C5	-2.575	0.142	0.000
H6	2.532	1.058	0.814
H7	2.532	1.058	-0.814
H8	1.411	-1.088	0.888
H9	1.411	-1.088	-0.888
H10	-0.043	0.996	-0.890
H11	-0.043	0.996	0.890
H12	-1.178	-1.279	0.888
H13	-1.178	-1.279	-0.888
H14	-3.434	-0.560	0.000
H15	-2.674	0.793	0.895
H16	-2.674	0.793	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4794	2.5755	3.9396	5.1561	1.0338	1.0338	2.1028	2.1028	2.8233	2.8233	4.2141	4.2141	6.0870	5.3364	5.3364
C2	1.4794		1.5485	2.5925	3.9718	2.0557	2.0557	1.1128	1.1128	2.1812	2.1812	2.8204	2.8204	4.7927	4.3035	4.3035
C3	2.5755	1.5485		1.5441	2.5814	2.7585	2.7585	2.1859	2.1859	1.1150	1.1150	2.1801	2.1801	3.5461	2.8581	2.8581
C4	3.9396	2.5925	1.5441		1.5418	4.1932	4.1932	2.8253	2.8253	2.1850	2.1850	1.1133	1.1133	2.2056	2.2036	2.2036
C5	5.1561	3.9718	2.5814	1.5418		5.2518	5.2518	4.2643	4.2643	2.8161	2.8161	2.1813	2.1813	1.1094	1.1107	1.1107
H6	1.0338	2.0557	2.7585	4.1932	5.2518		1.6283	2.4223	2.9597	3.0889	2.5772	4.3854	4.7036	6.2345	5.2135	5.4858
H7	1.0338	2.0557	2.7585	4.1932	5.2518	1.6283		2.9597	2.4223	2.5772	3.0889	4.7036	4.3854	6.2345	5.4858	5.2135
H8	2.1028	1.1128	2.1859	2.8253	4.2643	2.4223	2.9597		1.7762	3.1015	2.5410	2.5958	3.1453	4.9530	4.4968	4.8373
H9	2.1028	1.1128	2.1859	2.8253	4.2643	2.9597	2.4223	1.7762		2.5410	3.1015	3.1453	2.5958	4.9530	4.8373	4.4968
H10	2.8233	2.1812	1.1150	2.1850	2.8161	3.0889	2.5772	3.1015	2.5410		1.7805	3.1025	2.5424	3.8351	3.1857	2.6386
H11	2.8233	2.1812	1.1150	2.1850	2.8161	2.5772	3.0889	2.5410	3.1015	1.7805		2.5424	3.1025	3.8351	2.6386	3.1857
H12	4.2141	2.8204	2.1801	1.1133	2.1813	4.3854	4.7036	2.5958	3.1453	3.1025	2.5424		1.7759	2.5281	2.5552	3.1156
H13	4.2141	2.8204	2.1801	1.1133	2.1813	4.7036	4.3854	3.1453	2.5958	2.5424	3.1025	1.7759		2.5281	3.1156	2.5552
H14	6.0870	4.7927	3.5461	2.2056	1.1094	6.2345	6.2345	4.9530	4.9530	3.8351	3.8351	2.5281	2.5281		1.7910	1.7910
H15	5.3364	4.3035	2.8581	2.2036	1.1107	5.2135	5.4858	4.4968	4.8373	3.1857	2.6386	2.5552	3.1156	1.7910		1.7895
H16	5.3364	4.3035	2.8581	2.2036	1.1107	5.4858	5.2135	4.8373	4.4968	2.6386	3.1857	3.1156	2.5552	1.7910	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.536	N1	C2	H8	107.590
N1	C2	H9	107.590	C2	N1	H6	108.464
C2	N1	H7	108.464	C2	C3	C4	113.921
C2	C3	H10	108.867	C2	C3	H11	108.867
C3	C2	H8	109.352	C3	C2	H9	109.352
C3	C4	C5	113.546	C3	C4	H12	109.179
C3	C4	H13	109.179	C4	C3	H10	109.459
C4	C3	H11	109.459	C4	C5	H14	111.555
C4	C5	H15	111.316	C4	C5	H16	111.316
C5	C4	H12	109.420	C5	C4	H13	109.420
H6	N1	H7	103.911	H8	C2	H9	105.894
H10	C3	H11	105.962	H12	C4	H13	105.806
H14	C5	H15	107.558	H14	C5	H16	107.558
H15	C5	H16	107.323

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

using model chemistry: BLYP/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	-0.138
2	C	0.052
3	C	0.008
4	C	-0.011
5	C	0.024
6	H	0.057
7	H	0.057
8	H	-0.001
9	H	-0.001
10	H	-0.020
11	H	-0.020
12	H	-0.008
13	H	-0.008
14	H	-0.002
15	H	0.004
16	H	0.004

	x	y	z	Total
	-0.910	0.759	0.000	1.185
CHELPG
AIM
ESP

	x	y	z
x	9.731	0.373	0.000
y	0.373	7.936	0.000
z	0.000	0.000	7.587

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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