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	hartrees
Energy at 0K	-213.609754
Energy at 298.15K	-213.622252
Nuclear repulsion energy	185.337053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3433	0.29
2	A'	3154	3008	42.26
3	A'	3065	2923	25.62
4	A'	3065	2923	95.32
5	A'	3054	2912	22.82
6	A'	3041	2900	9.11
7	A'	1718	1639	32.00
8	A'	1557	1485	8.19
9	A'	1546	1474	1.41
10	A'	1538	1467	0.35
11	A'	1530	1459	0.73
12	A'	1460	1392	4.55
13	A'	1420	1355	8.90
14	A'	1409	1344	1.25
15	A'	1325	1263	0.18
16	A'	1167	1113	15.63
17	A'	1138	1085	15.95
18	A'	1101	1050	2.93
19	A'	1030	983	10.77
20	A'	934	891	7.64
21	A'	583	556	354.42
22	A'	427	407	28.54
23	A'	394	376	1.91
24	A'	176	168	2.73
25	A"	3722	3549	1.39
26	A"	3149	3003	66.22
27	A"	3121	2976	72.29
28	A"	3098	2954	6.24
29	A"	3075	2933	0.37
30	A"	1546	1474	9.52
31	A"	1397	1333	0.19
32	A"	1351	1289	0.16
33	A"	1329	1267	0.25
34	A"	1260	1201	0.35
35	A"	1059	1010	0.00
36	A"	939	896	0.83
37	A"	805	768	0.35
38	A"	756	721	5.35
39	A"	267	254	53.21
40	A"	240	229	0.03
41	A"	121	116	0.73
42	A"	106	101	2.84

Atom	x (Å)	y (Å)	z (Å)
N1	2.531	0.361	0.000
C2	1.322	-0.444	0.000
C3	0.000	0.336	0.000
C4	-1.231	-0.572	0.000
C5	-2.546	0.204	0.000
H6	2.703	0.892	0.840
H7	2.703	0.892	-0.840
H8	1.349	-1.103	0.875
H9	1.349	-1.103	-0.875
H10	-0.028	0.994	-0.879
H11	-0.028	0.994	0.879
H12	-1.192	-1.230	0.877
H13	-1.192	-1.230	-0.877
H14	-3.408	-0.468	0.000
H15	-2.622	0.846	0.883
H16	-2.622	0.846	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4522	2.5308	3.8750	5.0790	1.0082	1.0082	2.0743	2.0743	2.7782	2.7782	4.1421	4.1421	5.9963	5.2502	5.2502
C2	1.4522		1.5342	2.5552	3.9212	2.0969	2.0969	1.0957	1.0957	2.1583	2.1583	2.7757	2.7757	4.7297	4.2417	4.2417
C3	2.5308	1.5342		1.5290	2.5493	2.8848	2.8848	2.1578	2.1578	1.0982	1.0982	2.1545	2.1545	3.5016	2.8132	2.8132
C4	3.8750	2.5552	1.5290		1.5269	4.2803	4.2803	2.7755	2.7755	2.1610	2.1610	1.0972	1.0972	2.1801	2.1735	2.1735
C5	5.0790	3.9212	2.5493	1.5269		5.3602	5.3602	4.2007	4.2007	2.7817	2.7817	2.1583	2.1583	1.0930	1.0941	1.0941
H6	1.0082	2.0969	2.8848	4.2803	5.3602		1.6791	2.4110	2.9580	3.2283	2.7332	4.4358	4.7561	6.3169	5.3257	5.5971
H7	1.0082	2.0969	2.8848	4.2803	5.3602	1.6791		2.9580	2.4110	2.7332	3.2283	4.7561	4.4358	6.3169	5.5971	5.3257
H8	2.0743	1.0957	2.1578	2.7755	4.2007	2.4110	2.9580		1.7490	3.0606	2.5084	2.5445	3.0889	4.8788	4.4237	4.7600
H9	2.0743	1.0957	2.1578	2.7755	4.2007	2.9580	2.4110	1.7490		2.5084	3.0606	3.0889	2.5445	4.8788	4.7600	4.4237
H10	2.7782	2.1583	1.0982	2.1610	2.7817	3.2283	2.7332	3.0606	2.5084		1.7580	3.0633	2.5102	3.7864	3.1396	2.5986
H11	2.7782	2.1583	1.0982	2.1610	2.7817	2.7332	3.2283	2.5084	3.0606	1.7580		2.5102	3.0633	3.7864	2.5986	3.1396
H12	4.1421	2.7757	2.1545	1.0972	2.1583	4.4358	4.7561	2.5445	3.0889	3.0633	2.5102		1.7536	2.5023	2.5206	3.0741
H13	4.1421	2.7757	2.1545	1.0972	2.1583	4.7561	4.4358	3.0889	2.5445	2.5102	3.0633	1.7536		2.5023	3.0741	2.5206
H14	5.9963	4.7297	3.5016	2.1801	1.0930	6.3169	6.3169	4.8788	4.8788	3.7864	3.7864	2.5023	2.5023		1.7671	1.7671
H15	5.2502	4.2417	2.8132	2.1735	1.0941	5.3257	5.5971	4.4237	4.7600	3.1396	2.5986	2.5206	3.0741	1.7671		1.7658
H16	5.2502	4.2417	2.8132	2.1735	1.0941	5.5971	5.3257	4.7600	4.4237	2.5986	3.1396	3.0741	2.5206	1.7671	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.838	N1	C2	H8	108.187
N1	C2	H9	108.187	C2	N1	H6	115.736
C2	N1	H7	115.736	C2	C3	C4	113.057
C2	C3	H10	109.022	C2	C3	H11	109.022
C3	C2	H8	109.131	C3	C2	H9	109.131
C3	C4	C5	113.068	C3	C4	H12	109.142
C3	C4	H13	109.142	C4	C3	H10	109.589
C4	C3	H11	109.589	C4	C5	H14	111.560
C4	C5	H15	110.965	C4	C5	H16	110.965
C5	C4	H12	109.579	C5	C4	H13	109.579
H6	N1	H7	112.757	H8	C2	H9	105.911
H10	C3	H11	106.338	H12	C4	H13	106.090
H14	C5	H15	107.792	H14	C5	H16	107.792
H15	C5	H16	107.596

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

using model chemistry: B1B95/6-31G

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	-0.732
2	C	-0.159
3	C	-0.283
4	C	-0.299
5	C	-0.459
6	H	0.294
7	H	0.294
8	H	0.158
9	H	0.158
10	H	0.138
11	H	0.138
12	H	0.149
13	H	0.149
14	H	0.152
15	H	0.152
16	H	0.152

	x	y	z	Total
	-0.779	0.936	0.000	1.218
CHELPG
AIM
ESP

	x	y	z
x	8.284	0.437	0.000
y	0.437	6.805	0.000
z	0.000	0.000	6.887

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

States and conformations

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