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	hartrees
Energy at 0K	-213.747962
Energy at 298.15K	-213.760503
HF Energy	-213.747962
Nuclear repulsion energy	184.982542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3357	3.81
2	A'	3040	2997	49.74
3	A'	2971	2929	53.77
4	A'	2965	2923	95.10
5	A'	2956	2915	0.94
6	A'	2941	2900	13.13
7	A'	1635	1613	17.66
8	A'	1483	1463	3.89
9	A'	1472	1451	0.38
10	A'	1461	1441	0.35
11	A'	1453	1433	0.20
12	A'	1384	1365	1.45
13	A'	1364	1345	7.22
14	A'	1352	1333	2.77
15	A'	1268	1250	5.89
16	A'	1119	1104	6.01
17	A'	1055	1041	2.96
18	A'	1034	1020	6.29
19	A'	989	975	32.60
20	A'	892	880	28.94
21	A'	849	837	143.46
22	A'	421	415	4.52
23	A'	384	379	0.29
24	A'	175	173	2.05
25	A"	3485	3436	0.59
26	A"	3035	2993	75.54
27	A"	3006	2964	75.65
28	A"	2987	2945	1.46
29	A"	2965	2923	1.33
30	A"	1472	1451	6.05
31	A"	1367	1348	0.78
32	A"	1310	1291	0.37
33	A"	1287	1269	0.00
34	A"	1207	1190	0.00
35	A"	1035	1021	0.39
36	A"	907	894	0.00
37	A"	775	764	0.32
38	A"	724	714	3.34
39	A"	286	282	39.59
40	A"	241	238	0.11
41	A"	118	116	0.23
42	A"	105	103	2.18

Atom	x (Å)	y (Å)	z (Å)
N1	2.551	0.403	0.000
C2	1.338	-0.425	0.000
C3	0.000	0.327	0.000
C4	-1.220	-0.598	0.000
C5	-2.550	0.159	0.000
H6	2.538	1.019	0.810
H7	2.538	1.019	-0.810
H8	1.382	-1.085	0.877
H9	1.382	-1.085	-0.877
H10	-0.039	0.987	-0.880
H11	-0.039	0.987	0.880
H12	-1.172	-1.257	0.877
H13	-1.172	-1.257	-0.877
H14	-3.404	-0.527	0.000
H15	-2.637	0.801	0.884
H16	-2.637	0.801	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4690	2.5519	3.9014	5.1068	1.0180	1.0180	2.0852	2.0852	2.7966	2.7966	4.1697	4.1697	6.0271	5.2776	5.2776
C2	1.4690		1.5349	2.5635	3.9315	2.0454	2.0454	1.0982	1.0982	2.1595	2.1595	2.7858	2.7858	4.7428	4.2525	4.2525
C3	2.5519	1.5349		1.5313	2.5558	2.7524	2.7524	2.1619	2.1619	1.1001	1.1001	2.1575	2.1575	3.5097	2.8213	2.8213
C4	3.9014	2.5635	1.5313		1.5303	4.1705	4.1705	2.7890	2.7890	2.1635	2.1635	1.0986	1.0986	2.1851	2.1787	2.1787
C5	5.1068	3.9315	2.5558	1.5303		5.2236	5.2236	4.2166	4.2166	2.7868	2.7868	2.1619	2.1619	1.0953	1.0963	1.0963
H6	1.0180	2.0454	2.7524	4.1705	5.2236		1.6208	2.4010	2.9340	3.0817	2.5779	4.3531	4.6684	6.1931	5.1800	5.4496
H7	1.0180	2.0454	2.7524	4.1705	5.2236	1.6208		2.9340	2.4010	2.5779	3.0817	4.6684	4.3531	6.1931	5.4496	5.1800
H8	2.0852	1.0982	2.1619	2.7890	4.2166	2.4010	2.9340		1.7546	3.0655	2.5121	2.5602	3.1038	4.8979	4.4396	4.7762
H9	2.0852	1.0982	2.1619	2.7890	4.2166	2.9340	2.4010	1.7546		2.5121	3.0655	3.1038	2.5602	4.8979	4.7762	4.4396
H10	2.7966	2.1595	1.1001	2.1635	2.7868	3.0817	2.5779	3.0655	2.5121		1.7591	3.0672	2.5140	3.7936	3.1457	2.6047
H11	2.7966	2.1595	1.1001	2.1635	2.7868	2.5779	3.0817	2.5121	3.0655	1.7591		2.5140	3.0672	3.7936	2.6047	3.1457
H12	4.1697	2.7858	2.1575	1.0986	2.1619	4.3531	4.6684	2.5602	3.1038	3.0672	2.5140		1.7549	2.5069	2.5264	3.0799
H13	4.1697	2.7858	2.1575	1.0986	2.1619	4.6684	4.3531	3.1038	2.5602	2.5140	3.0672	1.7549		2.5069	3.0799	2.5264
H14	6.0271	4.7428	3.5097	2.1851	1.0953	6.1931	6.1931	4.8979	4.8979	3.7936	3.7936	2.5069	2.5069		1.7705	1.7705
H15	5.2776	4.2525	2.8213	2.1787	1.0963	5.1800	5.4496	4.4396	4.7762	3.1457	2.6047	2.5264	3.0799	1.7705		1.7683
H16	5.2776	4.2525	2.8213	2.1787	1.0963	5.4496	5.1800	4.7762	4.4396	2.6047	3.1457	3.0799	2.5264	1.7705	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.300	N1	C2	H8	107.883
N1	C2	H9	107.883	C2	N1	H6	110.231
C2	N1	H7	110.231	C2	C3	C4	113.529
C2	C3	H10	108.912	C2	C3	H11	108.912
C3	C2	H8	109.138	C3	C2	H9	109.138
C3	C4	C5	113.217	C3	C4	H12	109.149
C3	C4	H13	109.149	C4	C3	H10	109.467
C4	C3	H11	109.467	C4	C5	H14	111.518
C4	C5	H15	111.002	C4	C5	H16	111.002
C5	C4	H12	109.466	C5	C4	H13	109.466
H6	N1	H7	106.525	H8	C2	H9	106.013
H10	C3	H11	106.297	H12	C4	H13	106.150
H14	C5	H15	107.781	H14	C5	H16	107.781
H15	C5	H16	107.583

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

using model chemistry: B97D3/cc-pVTZ

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	-0.294
2	C	-0.065
3	C	-0.119
4	C	-0.121
5	C	-0.265
6	H	0.115
7	H	0.115
8	H	0.073
9	H	0.073
10	H	0.056
11	H	0.056
12	H	0.068
13	H	0.068
14	H	0.083
15	H	0.078
16	H	0.078

	x	y	z	Total
	-1.002	0.729	0.000	1.239
CHELPG
AIM
ESP

	x	y	z
x	10.602	0.259	0.000
y	0.259	8.534	0.000
z	0.000	0.000	8.002

<r²>	195.113
(<r²>)^1/2	13.968

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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