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	hartrees
Energy at 0K	-212.317083
Energy at 298.15K	-212.330032
HF Energy	-212.317083
Nuclear repulsion energy	186.026952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3341	0.42
2	A'	3262	2931	62.27
3	A'	3210	2885	71.52
4	A'	3198	2873	35.76
5	A'	3188	2864	35.40
6	A'	3172	2850	28.44
7	A'	1839	1652	29.56
8	A'	1657	1489	1.79
9	A'	1647	1480	0.32
10	A'	1636	1470	0.70
11	A'	1633	1467	0.23
12	A'	1567	1408	2.42
13	A'	1561	1402	8.47
14	A'	1517	1363	4.35
15	A'	1414	1271	11.02
16	A'	1240	1114	8.73
17	A'	1175	1056	20.13
18	A'	1135	1019	10.19
19	A'	1094	983	39.05
20	A'	985	885	73.07
21	A'	949	853	126.86
22	A'	461	414	5.23
23	A'	418	375	0.36
24	A'	197	177	2.55
25	A"	3802	3416	0.01
26	A"	3260	2929	137.69
27	A"	3249	2919	39.91
28	A"	3218	2891	14.36
29	A"	3192	2868	5.63
30	A"	1644	1478	5.10
31	A"	1519	1365	0.53
32	A"	1453	1306	0.25
33	A"	1428	1283	0.16
34	A"	1346	1209	0.00
35	A"	1133	1018	0.50
36	A"	997	896	0.08
37	A"	848	762	0.51
38	A"	788	708	1.63
39	A"	307	275	58.43
40	A"	265	238	0.37
41	A"	129	116	0.03
42	A"	116	105	3.52

Atom	x (Å)	y (Å)	z (Å)
N1	2.525	0.431	0.000
C2	1.340	-0.412	0.000
C3	0.000	0.328	0.000
C4	-1.208	-0.610	0.000
C5	-2.544	0.133	0.000
H6	2.534	1.028	0.805
H7	2.534	1.028	-0.805
H8	1.397	-1.061	0.869
H9	1.397	-1.061	-0.869
H10	-0.047	0.980	-0.872
H11	-0.047	0.980	0.872
H12	-1.158	-1.261	0.870
H13	-1.158	-1.261	-0.870
H14	-3.379	-0.560	0.000
H15	-2.640	0.767	0.877
H16	-2.640	0.767	-0.877

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4548	2.5275	3.8759	5.0779	1.0024	1.0024	2.0627	2.0627	2.7713	2.7713	4.1456	4.1456	5.9875	5.2500	5.2500
C2	1.4548		1.5308	2.5555	3.9216	2.0370	2.0370	1.0861	1.0861	2.1500	2.1500	2.7778	2.7778	4.7216	4.2423	4.2423
C3	2.5275	1.5308		1.5297	2.5512	2.7496	2.7496	2.1534	2.1534	1.0896	1.0896	2.1504	2.1504	3.4943	2.8161	2.8161
C4	3.8759	2.5555	1.5297		1.5285	4.1638	4.1638	2.7828	2.7828	2.1533	2.1533	1.0880	1.0880	2.1720	2.1715	2.1715
C5	5.0779	3.9216	2.5512	1.5285		5.2188	5.2188	4.2082	4.2082	2.7768	2.7768	2.1499	2.1499	1.0856	1.0864	1.0864
H6	1.0024	2.0370	2.7496	4.1638	5.2188		1.6096	2.3798	2.9088	3.0786	2.5828	4.3448	4.6560	6.1760	5.1812	5.4469
H7	1.0024	2.0370	2.7496	4.1638	5.2188	1.6096		2.9088	2.3798	2.5828	3.0786	4.6560	4.3448	6.1760	5.4469	5.1812
H8	2.0627	1.0861	2.1534	2.7828	4.2082	2.3798	2.9088		1.7380	3.0468	2.5004	2.5624	3.0969	4.8806	4.4314	4.7629
H9	2.0627	1.0861	2.1534	2.7828	4.2082	2.9088	2.3798	1.7380		2.5004	3.0468	3.0969	2.5624	4.8806	4.7629	4.4314
H10	2.7713	2.1500	1.0896	2.1533	2.7768	3.0786	2.5828	3.0468	2.5004		1.7438	3.0483	2.5014	3.7731	3.1346	2.6014
H11	2.7713	2.1500	1.0896	2.1533	2.7768	2.5828	3.0786	2.5004	3.0468	1.7438		2.5014	3.0483	3.7731	2.6014	3.1346
H12	4.1456	2.7778	2.1504	1.0880	2.1499	4.3448	4.6560	2.5624	3.0969	3.0483	2.5014		1.7405	2.4870	2.5120	3.0598
H13	4.1456	2.7778	2.1504	1.0880	2.1499	4.6560	4.3448	3.0969	2.5624	2.5014	3.0483	1.7405		2.4870	3.0598	2.5120
H14	5.9875	4.7216	3.4943	2.1720	1.0856	6.1760	6.1760	4.8806	4.8806	3.7731	3.7731	2.4870	2.4870		1.7540	1.7540
H15	5.2500	4.2423	2.8161	2.1715	1.0864	5.1812	5.4469	4.4314	4.7629	3.1346	2.6014	2.5120	3.0598	1.7540		1.7539
H16	5.2500	4.2423	2.8161	2.1715	1.0864	5.4469	5.1812	4.7629	4.4314	2.6014	3.1346	3.0598	2.5120	1.7540	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.657	N1	C2	H8	107.666
N1	C2	H9	107.666	C2	N1	H6	110.645
C2	N1	H7	110.645	C2	C3	C4	113.232
C2	C3	H10	109.103	C2	C3	H11	109.103
C3	C2	H8	109.572	C3	C2	H9	109.572
C3	C4	C5	113.073	C3	C4	H12	109.305
C3	C4	H13	109.305	C4	C3	H10	109.438
C4	C3	H11	109.438	C4	C5	H14	111.252
C4	C5	H15	111.162	C4	C5	H16	111.162
C5	C4	H12	109.349	C5	C4	H13	109.349
H6	N1	H7	106.818	H8	C2	H9	106.284
H10	C3	H11	106.292	H12	C4	H13	106.230
H14	C5	H15	107.720	H14	C5	H16	107.720
H15	C5	H16	107.650

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

using model chemistry: HF/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	-0.835
2	C	-0.123
3	C	-0.315
4	C	-0.311
5	C	-0.477
6	H	0.329
7	H	0.329
8	H	0.161
9	H	0.161
10	H	0.146
11	H	0.146
12	H	0.156
13	H	0.156
14	H	0.163
15	H	0.157
16	H	0.157

	x	y	z	Total
	-1.234	0.879	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	7.859	0.367	0.000
y	0.367	6.781	0.000
z	0.000	0.000	6.750

<r²>	193.683
(<r²>)^1/2	13.917

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

using model chemistry: HF/6-31G*

States and conformations

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