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	hartrees
Energy at 0K	-213.731091
Energy at 298.15K	-213.743588
Nuclear repulsion energy	183.437607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3346	4.73
2	A'	3006	2994	51.34
3	A'	2947	2935	47.09
4	A'	2940	2928	87.79
5	A'	2930	2918	5.90
6	A'	2914	2903	14.70
7	A'	1625	1619	19.90
8	A'	1478	1472	4.46
9	A'	1466	1461	0.37
10	A'	1456	1450	0.54
11	A'	1447	1442	0.22
12	A'	1377	1372	1.44
13	A'	1350	1344	8.44
14	A'	1341	1335	1.80
15	A'	1259	1255	5.29
16	A'	1104	1100	5.81
17	A'	1038	1034	0.91
18	A'	1011	1007	4.89
19	A'	965	962	41.75
20	A'	878	874	24.68
21	A'	836	833	155.57
22	A'	413	411	4.71
23	A'	375	374	0.18
24	A'	174	174	2.16
25	A"	3431	3418	2.07
26	A"	3004	2992	78.99
27	A"	2976	2964	75.77
28	A"	2955	2944	3.88
29	A"	2933	2921	1.88
30	A"	1466	1460	6.79
31	A"	1357	1352	1.25
32	A"	1299	1294	0.46
33	A"	1276	1271	0.01
34	A"	1196	1191	0.00
35	A"	1027	1023	0.36
36	A"	901	897	0.00
37	A"	772	769	0.37
38	A"	722	719	3.00
39	A"	297	296	42.64
40	A"	239	238	0.06
41	A"	118	117	0.42
42	A"	107	107	2.30

Atom	x (Å)	y (Å)	z (Å)
N1	2.576	0.409	0.000
C2	1.354	-0.426	0.000
C3	0.000	0.330	0.000
C4	-1.233	-0.602	0.000
C5	-2.578	0.155	0.000
H6	2.566	1.029	0.817
H7	2.566	1.029	-0.817
H8	1.403	-1.087	0.881
H9	1.403	-1.087	-0.881
H10	-0.038	0.992	-0.884
H11	-0.038	0.992	0.884
H12	-1.187	-1.264	0.881
H13	-1.187	-1.264	-0.881
H14	-3.430	-0.541	0.000
H15	-2.673	0.799	0.888
H16	-2.673	0.799	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4802	2.5774	3.9412	5.1605	1.0251	1.0251	2.0956	2.0956	2.8206	2.8206	4.2113	4.2113	6.0810	5.3379	5.3379
C2	1.4802		1.5503	2.5930	3.9746	2.0618	2.0618	1.1027	1.1027	2.1746	2.1746	2.8166	2.8166	4.7854	4.3014	4.3014
C3	2.5774	1.5503		1.5454	2.5840	2.7819	2.7819	2.1796	2.1796	1.1050	1.1050	2.1737	2.1737	3.5389	2.8553	2.8553
C4	3.9412	2.5930	1.5454		1.5433	4.2140	4.2140	2.8212	2.8212	2.1792	2.1792	1.1035	1.1035	2.1979	2.1962	2.1962
C5	5.1605	3.9746	2.5840	1.5433		5.2811	5.2811	4.2621	4.2621	2.8164	2.8164	2.1742	2.1742	1.1002	1.1010	1.1010
H6	1.0251	2.0618	2.7819	4.2140	5.2811		1.6331	2.4151	2.9514	3.1102	2.6052	4.3979	4.7139	6.2516	5.2442	5.5139
H7	1.0251	2.0618	2.7819	4.2140	5.2811	1.6331		2.9514	2.4151	2.6052	3.1102	4.7139	4.3979	6.2516	5.5139	5.2442
H8	2.0956	1.1027	2.1796	2.8212	4.2621	2.4151	2.9514		1.7624	3.0843	2.5294	2.5953	3.1373	4.9428	4.4906	4.8266
H9	2.0956	1.1027	2.1796	2.8212	4.2621	2.9514	2.4151	1.7624		2.5294	3.0843	3.1373	2.5953	4.9428	4.8266	4.4906
H10	2.8206	2.1746	1.1050	2.1792	2.8164	3.1102	2.6052	3.0843	2.5294		1.7674	3.0861	2.5316	3.8257	3.1808	2.6416
H11	2.8206	2.1746	1.1050	2.1792	2.8164	2.6052	3.1102	2.5294	3.0843	1.7674		2.5316	3.0861	3.8257	2.6416	3.1808
H12	4.2113	2.8166	2.1737	1.1035	2.1742	4.3979	4.7139	2.5953	3.1373	3.0861	2.5316		1.7627	2.5167	2.5425	3.0977
H13	4.2113	2.8166	2.1737	1.1035	2.1742	4.7139	4.3979	3.1373	2.5953	2.5316	3.0861	1.7627		2.5167	3.0977	2.5425
H14	6.0810	4.7854	3.5389	2.1979	1.1002	6.2516	6.2516	4.9428	4.9428	3.8257	3.8257	2.5167	2.5167		1.7768	1.7768
H15	5.3379	4.3014	2.8553	2.1962	1.1010	5.2442	5.5139	4.4906	4.8266	3.1808	2.6416	2.5425	3.0977	1.7768		1.7763
H16	5.3379	4.3014	2.8553	2.1962	1.1010	5.5139	5.2442	4.8266	4.4906	2.6416	3.1808	3.0977	2.5425	1.7768	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.506	N1	C2	H8	107.552
N1	C2	H9	107.552	C2	N1	H6	109.425
C2	N1	H7	109.425	C2	C3	C4	113.774
C2	C3	H10	108.803	C2	C3	H11	108.803
C3	C2	H8	109.317	C3	C2	H9	109.317
C3	C4	C5	113.564	C3	C4	H12	109.153
C3	C4	H13	109.153	C4	C3	H10	109.490
C4	C3	H11	109.490	C4	C5	H14	111.390
C4	C5	H15	111.209	C4	C5	H16	111.209
C5	C4	H12	109.338	C5	C4	H13	109.338
H6	N1	H7	105.614	H8	C2	H9	106.094
H10	C3	H11	106.201	H12	C4	H13	106.018
H14	C5	H15	107.649	H14	C5	H16	107.649
H15	C5	H16	107.547

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

using model chemistry: BLYP/6-311G**

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	-0.420
2	C	-0.106
3	C	-0.205
4	C	-0.215
5	C	-0.280
6	H	0.176
7	H	0.176
8	H	0.104
9	H	0.104
10	H	0.085
11	H	0.085
12	H	0.100
13	H	0.100
14	H	0.101
15	H	0.098
16	H	0.098

	x	y	z	Total
	-1.006	0.769	0.000	1.266
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G**

States and conformations

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