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	hartrees
Energy at 0K	-213.806085
Energy at 298.15K	-213.818782
Nuclear repulsion energy	184.629268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3336	2.58
2	A'	3096	3004	40.54
3	A'	3022	2931	31.75
4	A'	3014	2923	95.43
5	A'	3006	2916	0.67
6	A'	2989	2900	20.61
7	A'	1652	1602	15.12
8	A'	1485	1441	2.51
9	A'	1474	1430	0.48
10	A'	1462	1418	0.54
11	A'	1458	1414	0.16
12	A'	1399	1357	1.10
13	A'	1395	1353	9.69
14	A'	1369	1328	3.43
15	A'	1278	1240	11.18
16	A'	1143	1109	6.13
17	A'	1093	1061	9.93
18	A'	1068	1036	5.80
19	A'	1019	989	27.91
20	A'	918	890	60.09
21	A'	882	856	99.18
22	A'	429	416	4.29
23	A'	391	379	0.33
24	A'	181	175	1.81
25	A"	3512	3407	0.85
26	A"	3091	2998	60.26
27	A"	3057	2965	78.78
28	A"	3039	2948	1.89
29	A"	3015	2925	2.65
30	A"	1470	1426	5.75
31	A"	1386	1344	1.15
32	A"	1319	1279	0.42
33	A"	1300	1261	0.02
34	A"	1219	1183	0.01
35	A"	1047	1016	0.51
36	A"	918	891	0.00
37	A"	788	764	0.30
38	A"	744	721	3.39
39	A"	316	307	41.21
40	A"	254	247	0.09
41	A"	126	122	0.35
42	A"	114	110	2.14

Atom	x (Å)	y (Å)	z (Å)
N1	2.547	0.426	0.000
C2	1.347	-0.413	0.000
C3	0.000	0.325	0.000
C4	-1.216	-0.608	0.000
C5	-2.554	0.136	0.000
H6	2.519	1.051	0.810
H7	2.519	1.051	-0.810
H8	1.399	-1.079	0.881
H9	1.399	-1.079	-0.881
H10	-0.045	0.990	-0.884
H11	-0.045	0.990	0.884
H12	-1.164	-1.273	0.882
H13	-1.164	-1.273	-0.882
H14	-3.406	-0.564	0.000
H15	-2.653	0.782	0.889
H16	-2.653	0.782	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4647	2.5492	3.9024	5.1093	1.0238	1.0238	2.0879	2.0879	2.7964	2.7964	4.1755	4.1755	6.0346	5.2874	5.2874
C2	1.4647		1.5358	2.5700	3.9392	2.0435	2.0435	1.1054	1.1054	2.1654	2.1654	2.7964	2.7964	4.7549	4.2680	4.2680
C3	2.5492	1.5358		1.5322	2.5609	2.7443	2.7443	2.1686	2.1686	1.1076	1.1076	2.1643	2.1643	3.5197	2.8349	2.8349
C4	3.9024	2.5700	1.5322		1.5306	4.1665	4.1665	2.7991	2.7991	2.1692	2.1692	1.1059	1.1059	2.1903	2.1875	2.1875
C5	5.1093	3.9392	2.5609	1.5306		5.2185	5.2185	4.2279	4.2279	2.7941	2.7941	2.1665	2.1665	1.1021	1.1035	1.1035
H6	1.0238	2.0435	2.7443	4.1665	5.2185		1.6208	2.4075	2.9416	3.0744	2.5661	4.3555	4.6722	6.1944	5.1797	5.4508
H7	1.0238	2.0435	2.7443	4.1665	5.2185	1.6208		2.9416	2.4075	2.5661	3.0744	4.6722	4.3555	6.1944	5.4508	5.1797
H8	2.0879	1.1054	2.1686	2.7991	4.2279	2.4075	2.9416		1.7626	3.0793	2.5228	2.5700	3.1168	4.9117	4.4583	4.7969
H9	2.0879	1.1054	2.1686	2.7991	4.2279	2.9416	2.4075	1.7626		2.5228	3.0793	3.1168	2.5700	4.9117	4.7969	4.4583
H10	2.7964	2.1654	1.1076	2.1692	2.7941	3.0744	2.5661	3.0793	2.5228		1.7688	3.0809	2.5242	3.8067	3.1606	2.6161
H11	2.7964	2.1654	1.1076	2.1692	2.7941	2.5661	3.0744	2.5228	3.0793	1.7688		2.5242	3.0809	3.8067	2.6161	3.1606
H12	4.1755	2.7964	2.1643	1.1059	2.1665	4.3555	4.6722	2.5700	3.1168	3.0809	2.5242		1.7642	2.5113	2.5371	3.0942
H13	4.1755	2.7964	2.1643	1.1059	2.1665	4.6722	4.3555	3.1168	2.5700	2.5242	3.0809	1.7642		2.5113	3.0942	2.5371
H14	6.0346	4.7549	3.5197	2.1903	1.1021	6.1944	6.1944	4.9117	4.9117	3.8067	3.8067	2.5113	2.5113		1.7798	1.7798
H15	5.2874	4.2680	2.8349	2.1875	1.1035	5.1797	5.4508	4.4583	4.7969	3.1606	2.6161	2.5371	3.0942	1.7798		1.7782
H16	5.2874	4.2680	2.8349	2.1875	1.1035	5.4508	5.1797	4.7969	4.4583	2.6161	3.1606	3.0942	2.5371	1.7798	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.311	N1	C2	H8	107.841
N1	C2	H9	107.841	C2	N1	H6	109.122
C2	N1	H7	109.122	C2	C3	C4	113.793
C2	C3	H10	108.925	C2	C3	H11	108.925
C3	C2	H8	109.297	C3	C2	H9	109.297
C3	C4	C5	113.468	C3	C4	H12	109.183
C3	C4	H13	109.183	C4	C3	H10	109.468
C4	C3	H11	109.468	C4	C5	H14	111.563
C4	C5	H15	111.260	C4	C5	H16	111.260
C5	C4	H12	109.457	C5	C4	H13	109.457
H6	N1	H7	104.661	H8	C2	H9	105.733
H10	C3	H11	105.966	H12	C4	H13	105.808
H14	C5	H15	107.594	H14	C5	H16	107.594
H15	C5	H16	107.362

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

using model chemistry: B3LYP/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	-0.175
2	C	0.049
3	C	-0.028
4	C	-0.047
5	C	-0.006
6	H	0.067
7	H	0.067
8	H	0.012
9	H	0.012
10	H	-0.005
11	H	-0.005
12	H	0.006
13	H	0.006
14	H	0.012
15	H	0.017
16	H	0.017

	x	y	z	Total
	-0.950	0.780	0.000	1.229
CHELPG
AIM
ESP

	x	y	z
x	9.226	0.345	0.000
y	0.345	7.677	0.000
z	0.000	0.000	7.363

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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