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	hartrees
Energy at 0K	-213.713773
Energy at 298.15K	-213.726274
Nuclear repulsion energy	183.434341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3342	9.06
2	A'	3006	2998	58.39
3	A'	2948	2941	51.38
4	A'	2943	2936	87.32
5	A'	2931	2924	12.09
6	A'	2914	2907	18.51
7	A'	1674	1670	25.52
8	A'	1492	1488	6.02
9	A'	1480	1476	0.40
10	A'	1467	1464	0.54
11	A'	1458	1454	0.45
12	A'	1389	1386	1.80
13	A'	1359	1355	8.87
14	A'	1349	1346	2.02
15	A'	1267	1264	5.26
16	A'	1111	1108	6.90
17	A'	1043	1041	0.72
18	A'	1014	1012	4.91
19	A'	971	969	52.55
20	A'	882	880	34.10
21	A'	848	846	155.05
22	A'	413	412	5.23
23	A'	377	376	0.16
24	A'	175	175	2.49
25	A"	3423	3414	5.21
26	A"	3004	2996	92.68
27	A"	2978	2971	76.60
28	A"	2956	2948	6.89
29	A"	2932	2925	2.97
30	A"	1483	1479	7.90
31	A"	1373	1370	1.49
32	A"	1312	1309	0.51
33	A"	1288	1285	0.00
34	A"	1204	1201	0.00
35	A"	1037	1034	0.35
36	A"	907	904	0.00
37	A"	773	771	0.49
38	A"	721	719	3.10
39	A"	298	297	47.89
40	A"	240	239	0.09
41	A"	118	118	0.35
42	A"	108	108	2.79

Atom	x (Å)	y (Å)	z (Å)
N1	2.578	0.401	0.000
C2	1.352	-0.427	0.000
C3	0.000	0.330	0.000
C4	-1.234	-0.598	0.000
C5	-2.577	0.160	0.000
H6	2.572	1.020	0.817
H7	2.572	1.020	-0.817
H8	1.402	-1.090	0.880
H9	1.402	-1.090	-0.880
H10	-0.037	0.995	-0.883
H11	-0.037	0.995	0.883
H12	-1.190	-1.263	0.881
H13	-1.190	-1.263	-0.881
H14	-3.432	-0.533	0.000
H15	-2.674	0.805	0.888
H16	-2.674	0.805	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4797	2.5788	3.9411	5.1607	1.0254	1.0254	2.0934	2.0934	2.8230	2.8230	4.2116	4.2116	6.0819	5.3415	5.3415
C2	1.4797		1.5498	2.5920	3.9729	2.0621	2.0621	1.1030	1.1030	2.1753	2.1753	2.8165	2.8165	4.7849	4.3029	4.3029
C3	2.5788	1.5498		1.5447	2.5828	2.7853	2.7853	2.1811	2.1811	1.1057	1.1057	2.1744	2.1744	3.5388	2.8571	2.8571
C4	3.9411	2.5920	1.5447		1.5422	4.2160	4.2160	2.8225	2.8225	2.1798	2.1798	1.1041	1.1041	2.1983	2.1975	2.1975
C5	5.1607	3.9729	2.5828	1.5422		5.2839	5.2839	4.2627	4.2627	2.8158	2.8158	2.1738	2.1738	1.1006	1.1013	1.1013
H6	1.0254	2.0621	2.7853	4.2160	5.2839		1.6350	2.4138	2.9505	3.1141	2.6097	4.4004	4.7162	6.2550	5.2506	5.5200
H7	1.0254	2.0621	2.7853	4.2160	5.2839	1.6350		2.9505	2.4138	2.6097	3.1141	4.7162	4.4004	6.2550	5.5200	5.2506
H8	2.0934	1.1030	2.1811	2.8225	4.2627	2.4138	2.9505		1.7609	3.0865	2.5331	2.5971	3.1379	4.9445	4.4947	4.8299
H9	2.0934	1.1030	2.1811	2.8225	4.2627	2.9505	2.4138	1.7609		2.5331	3.0865	3.1379	2.5971	4.9445	4.8299	4.4947
H10	2.8230	2.1753	1.1057	2.1798	2.8158	3.1141	2.6097	3.0865	2.5331		1.7659	3.0879	2.5346	3.8262	3.1819	2.6438
H11	2.8230	2.1753	1.1057	2.1798	2.8158	2.6097	3.1141	2.5331	3.0865	1.7659		2.5346	3.0879	3.8262	2.6438	3.1819
H12	4.2116	2.8165	2.1744	1.1041	2.1738	4.4004	4.7162	2.5971	3.1379	3.0879	2.5346		1.7614	2.5169	2.5451	3.0991
H13	4.2116	2.8165	2.1744	1.1041	2.1738	4.7162	4.4004	3.1379	2.5971	2.5346	3.0879	1.7614		2.5169	3.0991	2.5451
H14	6.0819	4.7849	3.5388	2.1983	1.1006	6.2550	6.2550	4.9445	4.9445	3.8262	3.8262	2.5169	2.5169		1.7758	1.7758
H15	5.3415	4.3029	2.8571	2.1975	1.1013	5.2506	5.5200	4.4947	4.8299	3.1819	2.6438	2.5451	3.0991	1.7758		1.7753
H16	5.3415	4.3029	2.8571	2.1975	1.1013	5.5200	5.2506	4.8299	4.4947	2.6438	3.1819	3.0991	2.5451	1.7758	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.670	N1	C2	H8	107.400
N1	C2	H9	107.400	C2	N1	H6	109.462
C2	N1	H7	109.462	C2	C3	C4	113.782
C2	C3	H10	108.849	C2	C3	H11	108.849
C3	C2	H8	109.454	C3	C2	H9	109.454
C3	C4	C5	113.593	C3	C4	H12	109.223
C3	C4	H13	109.223	C4	C3	H10	109.542
C4	C3	H11	109.542	C4	C5	H14	111.477
C4	C5	H15	111.369	C4	C5	H16	111.369
C5	C4	H12	109.347	C5	C4	H13	109.347
H6	N1	H7	105.728	H8	C2	H9	105.920
H10	C3	H11	105.980	H12	C4	H13	105.815
H14	C5	H15	107.501	H14	C5	H16	107.501
H15	C5	H16	107.409

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

using model chemistry: BLYP/6-311G*

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	-0.677
2	C	-0.256
3	C	-0.374
4	C	-0.372
5	C	-0.582
6	H	0.290
7	H	0.290
8	H	0.193
9	H	0.193
10	H	0.171
11	H	0.171
12	H	0.187
13	H	0.187
14	H	0.196
15	H	0.192
16	H	0.192

	x	y	z	Total
	-1.054	0.837	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	9.890	0.327	0.000
y	0.327	8.043	0.000
z	0.000	0.000	7.676

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G*

States and conformations

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