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	hartrees
Energy at 0K	-213.798213
Energy at 298.15K	-213.810869
Nuclear repulsion energy	184.774222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3313	2.68
2	A'	3111	2987	44.23
3	A'	3042	2921	39.60
4	A'	3037	2917	72.87
5	A'	3025	2905	13.20
6	A'	3007	2887	18.22
7	A'	1703	1635	20.53
8	A'	1542	1481	2.58
9	A'	1530	1469	0.35
10	A'	1519	1458	0.48
11	A'	1512	1452	0.38
12	A'	1441	1384	1.14
13	A'	1422	1366	8.65
14	A'	1398	1343	3.34
15	A'	1306	1254	10.28
16	A'	1154	1108	6.92
17	A'	1094	1051	4.56
18	A'	1065	1023	7.16
19	A'	1021	981	42.61
20	A'	921	884	55.56
21	A'	885	850	128.57
22	A'	428	411	5.32
23	A'	390	374	0.36
24	A'	181	173	2.31
25	A"	3534	3394	1.40
26	A"	3107	2983	68.54
27	A"	3079	2957	68.81
28	A"	3057	2936	8.69
29	A"	3032	2912	3.88
30	A"	1530	1469	5.88
31	A"	1409	1353	0.92
32	A"	1346	1293	0.33
33	A"	1325	1272	0.01
34	A"	1245	1196	0.01
35	A"	1060	1018	0.61
36	A"	930	893	0.00
37	A"	794	763	0.46
38	A"	744	714	3.27
39	A"	309	297	53.25
40	A"	250	240	0.09
41	A"	125	120	0.30
42	A"	113	108	2.93

Atom	x (Å)	y (Å)	z (Å)
N1	2.551	0.413	0.000
C2	1.343	-0.419	0.000
C3	0.000	0.329	0.000
C4	-1.219	-0.603	0.000
C5	-2.556	0.147	0.000
H6	2.538	1.030	0.812
H7	2.538	1.030	-0.812
H8	1.394	-1.078	0.877
H9	1.394	-1.078	-0.877
H10	-0.043	0.989	-0.880
H11	-0.043	0.989	0.880
H12	-1.170	-1.263	0.878
H13	-1.170	-1.263	-0.878
H14	-3.404	-0.548	0.000
H15	-2.650	0.788	0.885
H16	-2.650	0.788	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4666	2.5522	3.9045	5.1135	1.0199	1.0199	2.0814	2.0814	2.7987	2.7987	4.1743	4.1743	6.0318	5.2892	5.2892
C2	1.4666		1.5375	2.5692	3.9400	2.0461	2.0461	1.0984	1.0984	2.1631	2.1631	2.7928	2.7928	4.7491	4.2651	4.2651
C3	2.5522	1.5375		1.5342	2.5622	2.7553	2.7553	2.1661	2.1661	1.1011	1.1011	2.1614	2.1614	3.5149	2.8317	2.8317
C4	3.9045	2.5692	1.5342		1.5323	4.1761	4.1761	2.7974	2.7974	2.1660	2.1660	1.0994	1.0994	2.1855	2.1831	2.1831
C5	5.1135	3.9400	2.5622	1.5323		5.2329	5.2329	4.2274	4.2274	2.7925	2.7925	2.1626	2.1626	1.0961	1.0970	1.0970
H6	1.0199	2.0461	2.7553	4.1761	5.2329		1.6245	2.3992	2.9338	3.0863	2.5818	4.3599	4.6756	6.2010	5.1943	5.4640
H7	1.0199	2.0461	2.7553	4.1761	5.2329	1.6245		2.9338	2.3992	2.5818	3.0863	4.6756	4.3599	6.2010	5.4640	5.1943
H8	2.0814	1.0984	2.1661	2.7974	4.2274	2.3992	2.9338		1.7550	3.0702	2.5173	2.5709	3.1130	4.9064	4.4543	4.7902
H9	2.0814	1.0984	2.1661	2.7974	4.2274	2.9338	2.3992	1.7550		2.5173	3.0702	3.1130	2.5709	4.9064	4.7902	4.4543
H10	2.7987	2.1631	1.1011	2.1660	2.7925	3.0863	2.5818	3.0702	2.5173		1.7601	3.0709	2.5180	3.7990	3.1550	2.6153
H11	2.7987	2.1631	1.1011	2.1660	2.7925	2.5818	3.0863	2.5173	3.0702	1.7601		2.5180	3.0709	3.7990	2.6153	3.1550
H12	4.1743	2.7928	2.1614	1.0994	2.1626	4.3599	4.6756	2.5709	3.1130	3.0709	2.5180		1.7558	2.5044	2.5293	3.0829
H13	4.1743	2.7928	2.1614	1.0994	2.1626	4.6756	4.3599	3.1130	2.5709	2.5180	3.0709	1.7558		2.5044	3.0829	2.5293
H14	6.0318	4.7491	3.5149	2.1855	1.0961	6.2010	6.2010	4.9064	4.9064	3.7990	3.7990	2.5044	2.5044		1.7706	1.7706
H15	5.2892	4.2651	2.8317	2.1831	1.0970	5.1943	5.4640	4.4543	4.7902	3.1550	2.6153	2.5293	3.0829	1.7706		1.7694
H16	5.2892	4.2651	2.8317	2.1831	1.0970	5.4640	5.1943	4.7902	4.4543	2.6153	3.1550	3.0829	2.5293	1.7706	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.310	N1	C2	H8	107.608
N1	C2	H9	107.608	C2	N1	H6	109.432
C2	N1	H7	109.432	C2	C3	C4	113.524
C2	C3	H10	109.007	C2	C3	H11	109.007
C3	C2	H8	109.390	C3	C2	H9	109.390
C3	C4	C5	113.347	C3	C4	H12	109.202
C3	C4	H13	109.202	C4	C3	H10	109.458
C4	C3	H11	109.458	C4	C5	H14	111.427
C4	C5	H15	111.182	C4	C5	H16	111.182
C5	C4	H12	109.421	C5	C4	H13	109.421
H6	N1	H7	105.574	H8	C2	H9	106.042
H10	C3	H11	106.119	H12	C4	H13	105.984
H14	C5	H15	107.676	H14	C5	H16	107.676
H15	C5	H16	107.511

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

using model chemistry: B3LYP/6-31G*

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	-0.705
2	C	-0.141
3	C	-0.254
4	C	-0.249
5	C	-0.441
6	H	0.290
7	H	0.290
8	H	0.139
9	H	0.139
10	H	0.121
11	H	0.121
12	H	0.132
13	H	0.132
14	H	0.143
15	H	0.142
16	H	0.142

	x	y	z	Total
	-1.163	0.883	0.000	1.461
CHELPG
AIM
ESP

	x	y	z
x	8.572	0.410	0.000
y	0.410	7.102	0.000
z	0.000	0.000	6.994

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G*

States and conformations

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