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	hartrees
Energy at 0K	-213.894248
Energy at 298.15K	-213.906842
HF Energy	-213.894248
Nuclear repulsion energy	185.378087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3358	1.14
2	A'	3088	2972	41.97
3	A'	3024	2911	45.40
4	A'	3020	2907	71.84
5	A'	3009	2896	8.78
6	A'	2994	2882	12.51
7	A'	1662	1600	21.26
8	A'	1514	1457	5.56
9	A'	1502	1446	0.70
10	A'	1492	1436	0.46
11	A'	1485	1429	0.14
12	A'	1417	1364	1.66
13	A'	1399	1347	8.36
14	A'	1383	1331	2.46
15	A'	1296	1248	3.52
16	A'	1140	1098	5.11
17	A'	1081	1041	11.69
18	A'	1056	1017	4.42
19	A'	1007	969	20.91
20	A'	910	876	18.05
21	A'	839	807	169.75
22	A'	427	411	5.07
23	A'	390	375	0.33
24	A'	180	173	2.17
25	A"	3565	3432	0.17
26	A"	3083	2968	66.38
27	A"	3057	2943	61.47
28	A"	3036	2923	4.09
29	A"	3014	2902	1.51
30	A"	1501	1444	6.95
31	A"	1388	1336	0.51
32	A"	1334	1284	0.32
33	A"	1310	1261	0.01
34	A"	1232	1186	0.00
35	A"	1050	1011	0.32
36	A"	922	888	0.01
37	A"	790	760	0.29
38	A"	739	712	3.16
39	A"	272	262	41.76
40	A"	245	236	0.12
41	A"	122	118	0.19
42	A"	110	106	2.72

Atom	x (Å)	y (Å)	z (Å)
N1	2.544	0.403	0.000
C2	1.337	-0.423	0.000
C3	0.000	0.328	0.000
C4	-1.220	-0.596	0.000
C5	-2.551	0.158	0.000
H6	2.574	1.005	0.814
H7	2.574	1.005	-0.814
H8	1.380	-1.080	0.873
H9	1.380	-1.080	-0.873
H10	-0.039	0.984	-0.877
H11	-0.039	0.984	0.877
H12	-1.175	-1.252	0.874
H13	-1.175	-1.252	-0.874
H14	-3.399	-0.528	0.000
H15	-2.641	0.797	0.881
H16	-2.641	0.797	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4636	2.5455	3.8952	5.1012	1.0128	1.0128	2.0777	2.0777	2.7893	2.7893	4.1640	4.1640	6.0158	5.2744	5.2744
C2	1.4636		1.5331	2.5628	3.9307	2.0576	2.0576	1.0933	1.0933	2.1542	2.1542	2.7856	2.7856	4.7366	4.2527	4.2527
C3	2.5455	1.5331		1.5305	2.5565	2.7831	2.7831	2.1563	2.1563	1.0954	1.0954	2.1541	2.1541	3.5050	2.8233	2.8233
C4	3.8952	2.5628	1.5305		1.5293	4.1978	4.1978	2.7860	2.7860	2.1582	2.1582	1.0940	1.0940	2.1795	2.1757	2.1757
C5	5.1012	3.9307	2.5565	1.5293		5.2576	5.2576	4.2132	4.2132	2.7853	2.7853	2.1553	2.1553	1.0911	1.0918	1.0918
H6	1.0128	2.0576	2.7831	4.1978	5.2576		1.6284	2.4030	2.9355	3.1124	2.6139	4.3762	4.6902	6.2198	5.2194	5.4873
H7	1.0128	2.0576	2.7831	4.1978	5.2576	1.6284		2.9355	2.4030	2.6139	3.1124	4.6902	4.3762	6.2198	5.4873	5.2194
H8	2.0777	1.0933	2.1563	2.7860	4.2132	2.4030	2.9355		1.7459	3.0553	2.5048	2.5614	3.1006	4.8897	4.4380	4.7720
H9	2.0777	1.0933	2.1563	2.7860	4.2132	2.9355	2.4030	1.7459		2.5048	3.0553	3.1006	2.5614	4.8897	4.7720	4.4380
H10	2.7893	2.1542	1.0954	2.1582	2.7853	3.1124	2.6139	3.0553	2.5048		1.7530	3.0582	2.5074	3.7870	3.1452	2.6084
H11	2.7893	2.1542	1.0954	2.1582	2.7853	2.6139	3.1124	2.5048	3.0553	1.7530		2.5074	3.0582	3.7870	2.6084	3.1452
H12	4.1640	2.7856	2.1541	1.0940	2.1553	4.3762	4.6902	2.5614	3.1006	3.0582	2.5074		1.7486	2.4966	2.5191	3.0703
H13	4.1640	2.7856	2.1541	1.0940	2.1553	4.6902	4.3762	3.1006	2.5614	2.5074	3.0582	1.7486		2.4966	3.0703	2.5191
H14	6.0158	4.7366	3.5050	2.1795	1.0911	6.2198	6.2198	4.8897	4.8897	3.7870	3.7870	2.4966	2.4966		1.7626	1.7626
H15	5.2744	4.2527	2.8233	2.1757	1.0918	5.2194	5.4873	4.4380	4.7720	3.1452	2.6084	2.5191	3.0703	1.7626		1.7619
H16	5.2744	4.2527	2.8233	2.1757	1.0918	5.4873	5.2194	4.7720	4.4380	2.6084	3.1452	3.0703	2.5191	1.7626	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.281	N1	C2	H8	107.820
N1	C2	H9	107.820	C2	N1	H6	111.066
C2	N1	H7	111.066	C2	C3	C4	113.551
C2	C3	H10	108.940	C2	C3	H11	108.940
C3	C2	H8	109.228	C3	C2	H9	109.228
C3	C4	C5	113.341	C3	C4	H12	109.196
C3	C4	H13	109.196	C4	C3	H10	109.432
C4	C3	H11	109.432	C4	C5	H14	111.463
C4	C5	H15	111.115	C4	C5	H16	111.115
C5	C4	H12	109.372	C5	C4	H13	109.372
H6	N1	H7	107.011	H8	C2	H9	105.972
H10	C3	H11	106.288	H12	C4	H13	106.110
H14	C5	H15	107.693	H14	C5	H16	107.693
H15	C5	H16	107.582

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.325
2	C	-0.015
3	C	-0.091
4	C	-0.085
5	C	-0.256
6	H	0.115
7	H	0.115
8	H	0.066
9	H	0.066
10	H	0.039
11	H	0.039
12	H	0.052
13	H	0.052
14	H	0.083
15	H	0.073
16	H	0.073

	x	y	z	Total
	-1.045	0.744	0.000	1.283
CHELPG
AIM
ESP

	x	y	z
x	10.439	0.240	0.000
y	0.240	8.434	0.000
z	0.000	0.000	7.954

<r²>	194.930
(<r²>)^1/2	13.962

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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