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	hartrees
Energy at 0K	-213.575474
Energy at 298.15K	-213.587956
Nuclear repulsion energy	184.755298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3365	2.92
2	A'	3031	3010	38.19
3	A'	2960	2940	41.82
4	A'	2951	2930	86.13
5	A'	2943	2923	0.50
6	A'	2928	2907	9.94
7	A'	1609	1598	18.40
8	A'	1459	1449	5.72
9	A'	1448	1438	0.51
10	A'	1437	1427	0.42
11	A'	1428	1418	0.22
12	A'	1360	1350	1.98
13	A'	1341	1332	7.36
14	A'	1327	1318	3.16
15	A'	1242	1234	3.31
16	A'	1111	1104	5.29
17	A'	1062	1055	5.85
18	A'	1041	1033	4.80
19	A'	990	983	24.63
20	A'	887	881	29.29
21	A'	834	828	153.22
22	A'	412	409	5.00
23	A'	378	375	0.50
24	A'	171	169	2.09
25	A"	3466	3443	0.16
26	A"	3025	3004	53.80
27	A"	2991	2970	67.80
28	A"	2974	2953	0.29
29	A"	2951	2931	0.96
30	A"	1447	1437	7.25
31	A"	1346	1337	0.89
32	A"	1287	1278	0.39
33	A"	1265	1256	0.00
34	A"	1187	1179	0.00
35	A"	1017	1010	0.35
36	A"	890	884	0.03
37	A"	761	756	0.27
38	A"	715	710	4.26
39	A"	279	277	39.36
40	A"	239	238	0.03
41	A"	122	121	0.47
42	A"	107	107	2.30

Atom	x (Å)	y (Å)	z (Å)
N1	2.554	0.395	0.000
C2	1.337	-0.425	0.000
C3	0.000	0.329	0.000
C4	-1.222	-0.594	0.000
C5	-2.552	0.161	0.000
H6	2.549	1.014	0.814
H7	2.549	1.014	-0.814
H8	1.379	-1.089	0.879
H9	1.379	-1.089	-0.879
H10	-0.038	0.992	-0.883
H11	-0.038	0.992	0.883
H12	-1.174	-1.257	0.880
H13	-1.174	-1.257	-0.880
H14	-3.409	-0.527	0.000
H15	-2.642	0.806	0.887
H16	-2.642	0.806	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4673	2.5551	3.9031	5.1112	1.0227	1.0227	2.0869	2.0869	2.8031	2.8031	4.1717	4.1717	6.0337	5.2876	5.2876
C2	1.4673		1.5349	2.5643	3.9326	2.0493	2.0493	1.1028	1.1028	2.1629	2.1629	2.7880	2.7880	4.7467	4.2587	4.2587
C3	2.5551	1.5349		1.5308	2.5572	2.7617	2.7617	2.1646	2.1646	1.1047	1.1047	2.1605	2.1605	3.5145	2.8276	2.8276
C4	3.9031	2.5643	1.5308		1.5293	4.1786	4.1786	2.7897	2.7897	2.1665	2.1665	1.1030	1.1030	2.1879	2.1826	2.1826
C5	5.1112	3.9326	2.5572	1.5293		5.2347	5.2347	4.2175	4.2175	2.7904	2.7904	2.1640	2.1640	1.0992	1.1002	1.1002
H6	1.0227	2.0493	2.7617	4.1786	5.2347		1.6284	2.4067	2.9421	3.0938	2.5879	4.3609	4.6780	6.2069	5.1955	5.4664
H7	1.0227	2.0493	2.7617	4.1786	5.2347	1.6284		2.9421	2.4067	2.5879	3.0938	4.6780	4.3609	6.2069	5.4664	5.1955
H8	2.0869	1.1028	2.1646	2.7897	4.2175	2.4067	2.9421		1.7588	3.0731	2.5178	2.5588	3.1054	4.9001	4.4455	4.7835
H9	2.0869	1.1028	2.1646	2.7897	4.2175	2.9421	2.4067	1.7588		2.5178	3.0731	3.1054	2.5588	4.9001	4.7835	4.4455
H10	2.8031	2.1629	1.1047	2.1665	2.7904	3.0938	2.5879	3.0731	2.5178		1.7653	3.0748	2.5194	3.8008	3.1538	2.6106
H11	2.8031	2.1629	1.1047	2.1665	2.7904	2.5879	3.0938	2.5178	3.0731	1.7653		2.5194	3.0748	3.8008	2.6106	3.1538
H12	4.1717	2.7880	2.1605	1.1030	2.1640	4.3609	4.6780	2.5588	3.1054	3.0748	2.5194		1.7603	2.5099	2.5319	3.0875
H13	4.1717	2.7880	2.1605	1.1030	2.1640	4.6780	4.3609	3.1054	2.5588	2.5194	3.0748	1.7603		2.5099	3.0875	2.5319
H14	6.0337	4.7467	3.5145	2.1879	1.0992	6.2069	6.2069	4.9001	4.9001	3.8008	3.8008	2.5099	2.5099		1.7752	1.7752
H15	5.2876	4.2587	2.8276	2.1826	1.1002	5.1955	5.4664	4.4455	4.7835	3.1538	2.6106	2.5319	3.0875	1.7752		1.7737
H16	5.2876	4.2587	2.8276	2.1826	1.1002	5.4664	5.1955	4.7835	4.4455	2.6106	3.1538	3.0875	2.5319	1.7752	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.642	N1	C2	H8	107.738
N1	C2	H9	107.738	C2	N1	H6	109.475
C2	N1	H7	109.475	C2	C3	C4	113.532
C2	C3	H10	108.964	C2	C3	H11	108.964
C3	C2	H8	109.205	C3	C2	H9	109.205
C3	C4	C5	113.366	C3	C4	H12	109.144
C3	C4	H13	109.144	C4	C3	H10	109.518
C4	C3	H11	109.518	C4	C5	H14	111.646
C4	C5	H15	111.153	C4	C5	H16	111.153
C5	C4	H12	109.523	C5	C4	H13	109.523
H6	N1	H7	105.520	H8	C2	H9	105.769
H10	C3	H11	106.073	H12	C4	H13	105.866
H14	C5	H15	107.632	H14	C5	H16	107.632
H15	C5	H16	107.426

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

using model chemistry: PBEPBE/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	-0.286
2	C	-0.090
3	C	-0.141
4	C	-0.150
5	C	-0.292
6	H	0.117
7	H	0.117
8	H	0.083
9	H	0.083
10	H	0.064
11	H	0.064
12	H	0.079
13	H	0.079
14	H	0.095
15	H	0.090
16	H	0.090

	x	y	z	Total
	-0.973	0.744	0.000	1.225
CHELPG
AIM
ESP

	x	y	z
x	10.743	0.261	0.000
y	0.261	8.631	0.000
z	0.000	0.000	8.090

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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