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	hartrees
Energy at 0K	-213.890607
Energy at 298.15K	-213.903187
Nuclear repulsion energy	185.352931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3374	1.94
2	A'	3083	2982	42.02
3	A'	3020	2922	46.24
4	A'	3018	2919	65.36
5	A'	3006	2908	12.61
6	A'	2991	2894	12.42
7	A'	1660	1606	22.27
8	A'	1513	1464	5.65
9	A'	1501	1452	0.76
10	A'	1491	1442	0.40
11	A'	1483	1435	0.10
12	A'	1414	1368	1.43
13	A'	1397	1351	8.98
14	A'	1382	1337	2.22
15	A'	1296	1253	2.92
16	A'	1138	1101	4.89
17	A'	1077	1042	14.91
18	A'	1054	1020	3.47
19	A'	1004	971	16.68
20	A'	908	878	14.00
21	A'	826	799	161.28
22	A'	426	412	5.19
23	A'	389	377	0.33
24	A'	180	174	2.18
25	A"	3563	3448	0.77
26	A"	3078	2978	66.03
27	A"	3054	2955	57.34
28	A"	3033	2934	5.53
29	A"	3011	2913	1.45
30	A"	1500	1451	6.86
31	A"	1386	1341	0.46
32	A"	1335	1291	0.33
33	A"	1309	1267	0.01
34	A"	1231	1191	0.00
35	A"	1048	1014	0.37
36	A"	920	890	0.00
37	A"	787	762	0.31
38	A"	735	712	2.97
39	A"	260	252	40.03
40	A"	242	234	0.17
41	A"	121	117	0.07
42	A"	108	105	3.04

Atom	x (Å)	y (Å)	z (Å)
N1	2.544	0.397	0.000
C2	1.333	-0.425	0.000
C3	0.000	0.330	0.000
C4	-1.220	-0.593	0.000
C5	-2.549	0.160	0.000
H6	2.574	0.999	0.814
H7	2.574	0.999	-0.814
H8	1.378	-1.081	0.873
H9	1.378	-1.081	-0.873
H10	-0.038	0.986	-0.876
H11	-0.038	0.986	0.876
H12	-1.174	-1.249	0.874
H13	-1.174	-1.249	-0.874
H14	-3.397	-0.526	0.000
H15	-2.640	0.799	0.881
H16	-2.640	0.799	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4635	2.5453	3.8918	5.0990	1.0130	1.0130	2.0749	2.0749	2.7904	2.7904	4.1592	4.1592	6.0123	5.2743	5.2743
C2	1.4635		1.5320	2.5582	3.9261	2.0563	2.0563	1.0932	1.0932	2.1541	2.1541	2.7802	2.7802	4.7308	4.2499	4.2499
C3	2.5453	1.5320		1.5293	2.5547	2.7809	2.7809	2.1570	2.1570	1.0956	1.0956	2.1533	2.1533	3.5029	2.8225	2.8225
C4	3.8918	2.5582	1.5293		1.5280	4.1933	4.1933	2.7838	2.7838	2.1579	2.1579	1.0942	1.0942	2.1781	2.1752	2.1752
C5	5.0990	3.9261	2.5547	1.5280		5.2543	5.2543	4.2103	4.2103	2.7846	2.7846	2.1546	2.1546	1.0909	1.0919	1.0919
H6	1.0130	2.0563	2.7809	4.1933	5.2543		1.6277	2.3996	2.9328	3.1112	2.6128	4.3707	4.6849	6.2156	5.2181	5.4860
H7	1.0130	2.0563	2.7809	4.1933	5.2543	1.6277		2.9328	2.3996	2.6128	3.1112	4.6849	4.3707	6.2156	5.4860	5.2181
H8	2.0749	1.0932	2.1570	2.7838	4.2103	2.3996	2.9328		1.7467	3.0563	2.5060	2.5577	3.0976	4.8856	4.4365	4.7707
H9	2.0749	1.0932	2.1570	2.7838	4.2103	2.9328	2.3996	1.7467		2.5060	3.0563	3.0976	2.5577	4.8856	4.7707	4.4365
H10	2.7904	2.1541	1.0956	2.1579	2.7846	3.1112	2.6128	3.0563	2.5060		1.7526	3.0581	2.5077	3.7861	3.1452	2.6086
H11	2.7904	2.1541	1.0956	2.1579	2.7846	2.6128	3.1112	2.5060	3.0563	1.7526		2.5077	3.0581	3.7861	2.6086	3.1452
H12	4.1592	2.7802	2.1533	1.0942	2.1546	4.3707	4.6849	2.5577	3.0976	3.0581	2.5077		1.7479	2.4953	2.5194	3.0702
H13	4.1592	2.7802	2.1533	1.0942	2.1546	4.6849	4.3707	3.0976	2.5577	2.5077	3.0581	1.7479		2.4953	3.0702	2.5194
H14	6.0123	4.7308	3.5029	2.1781	1.0909	6.2156	6.2156	4.8856	4.8856	3.7861	3.7861	2.4953	2.4953		1.7623	1.7623
H15	5.2743	4.2499	2.8225	2.1752	1.0919	5.2181	5.4860	4.4365	4.7707	3.1452	2.6086	2.5194	3.0702	1.7623		1.7615
H16	5.2743	4.2499	2.8225	2.1752	1.0919	5.4860	5.2181	4.7707	4.4365	2.6086	3.1452	3.0702	2.5194	1.7623	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.341	N1	C2	H8	107.618
N1	C2	H9	107.618	C2	N1	H6	110.956
C2	N1	H7	110.956	C2	C3	C4	113.373
C2	C3	H10	109.004	C2	C3	H11	109.004
C3	C2	H8	109.361	C3	C2	H9	109.361
C3	C4	C5	113.363	C3	C4	H12	109.202
C3	C4	H13	109.202	C4	C3	H10	109.487
C4	C3	H11	109.487	C4	C5	H14	111.449
C4	C5	H15	111.160	C4	C5	H16	111.160
C5	C4	H12	109.396	C5	C4	H13	109.396
H6	N1	H7	106.924	H8	C2	H9	106.048
H10	C3	H11	106.236	H12	C4	H13	106.020
H14	C5	H15	107.674	H14	C5	H16	107.674
H15	C5	H16	107.536

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

using model chemistry: B3LYP/aug-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	-0.518
2	C	-0.037
3	C	-0.037
4	C	-0.163
5	C	-0.775
6	H	0.034
7	H	0.034
8	H	0.173
9	H	0.173
10	H	0.138
11	H	0.138
12	H	0.153
13	H	0.153
14	H	0.164
15	H	0.185
16	H	0.185

	x	y	z	Total
	-1.115	0.703	0.000	1.318
CHELPG
AIM
ESP

	x	y	z
x	11.118	0.144	0.000
y	0.144	8.947	0.000
z	0.000	0.000	8.228

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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