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	hartrees
Energy at 0K	-39.117010
Energy at 298.15K	-39.129515
Nuclear repulsion energy	107.322439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3455	3337	3.06
2	A'	3102	2995	66.84
3	A'	3042	2937	84.90
4	A'	3034	2930	36.89
5	A'	3027	2923	30.19
6	A'	3008	2905	27.53
7	A'	1677	1619	19.11
8	A'	1508	1456	7.08
9	A'	1497	1446	0.78
10	A'	1487	1436	0.46
11	A'	1479	1428	0.22
12	A'	1410	1362	3.08
13	A'	1402	1354	8.34
14	A'	1363	1317	4.28
15	A'	1272	1229	8.67
16	A'	1132	1094	7.14
17	A'	1070	1033	9.29
18	A'	1053	1017	7.11
19	A'	1012	977	34.57
20	A'	910	878	103.13
21	A'	880	850	65.03
22	A'	416	401	5.22
23	A'	380	367	0.56
24	A'	174	168	2.38
25	A"	3541	3419	1.25
26	A"	3105	2998	142.52
27	A"	3086	2980	66.72
28	A"	3064	2959	9.09
29	A"	3033	2929	4.65
30	A"	1498	1447	8.23
31	A"	1381	1334	1.22
32	A"	1323	1278	0.23
33	A"	1295	1251	0.00
34	A"	1198	1157	0.00
35	A"	1035	999	1.05
36	A"	901	870	0.03
37	A"	766	740	0.49
38	A"	712	687	5.85
39	A"	296	286	60.68
40	A"	237	229	0.02
41	A"	121	117	0.02
42	A"	109	105	2.94

Atom	x (Å)	y (Å)	z (Å)
N1	2.570	0.425	0.000
C2	1.354	-0.429	0.000
C3	0.000	0.330	0.000
C4	-1.227	-0.616	0.000
C5	-2.573	0.152	0.000
H6	2.535	1.047	0.816
H7	2.535	1.047	-0.816
H8	1.409	-1.089	0.885
H9	1.409	-1.089	-0.885
H10	-0.045	0.993	-0.887
H11	-0.045	0.993	0.887
H12	-1.180	-1.277	0.886
H13	-1.180	-1.277	-0.886
H14	-3.433	-0.541	0.000
H15	-2.660	0.799	0.892
H16	-2.660	0.799	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4859	2.5719	3.9374	5.1502	1.0264	1.0264	2.1035	2.1035	2.8192	2.8192	4.2123	4.2123	6.0802	5.3187	5.3187
C2	1.4859		1.5520	2.5880	3.9694	2.0584	2.0584	1.1058	1.1058	2.1827	2.1827	2.8148	2.8148	4.7881	4.2911	4.2911
C3	2.5719	1.5520		1.5493	2.5790	2.7576	2.7576	2.1869	2.1869	1.1084	1.1084	2.1816	2.1816	3.5417	2.8444	2.8444
C4	3.9374	2.5880	1.5493		1.5490	4.1931	4.1931	2.8209	2.8209	2.1845	2.1845	1.1066	1.1066	2.2068	2.2019	2.2019
C5	5.1502	3.9694	2.5790	1.5490		5.2492	5.2492	4.2636	4.2636	2.8080	2.8080	2.1835	2.1835	1.1044	1.1054	1.1054
H6	1.0264	2.0584	2.7576	4.1931	5.2492		1.6321	2.4154	2.9535	3.0918	2.5812	4.3821	4.7004	6.2289	5.2012	5.4739
H7	1.0264	2.0584	2.7576	4.1931	5.2492	1.6321		2.9535	2.4154	2.5812	3.0918	4.7004	4.3821	6.2289	5.4739	5.2012
H8	2.1035	1.1058	2.1869	2.8209	4.2636	2.4154	2.9535		1.7702	3.0967	2.5393	2.5954	3.1419	4.9525	4.4856	4.8248
H9	2.1035	1.1058	2.1869	2.8209	4.2636	2.9535	2.4154	1.7702		2.5393	3.0967	3.1419	2.5954	4.9525	4.8248	4.4856
H10	2.8192	2.1827	1.1084	2.1845	2.8080	3.0918	2.5812	3.0967	2.5393		1.7748	3.0958	2.5378	3.8234	3.1689	2.6222
H11	2.8192	2.1827	1.1084	2.1845	2.8080	2.5812	3.0918	2.5393	3.0967	1.7748		2.5378	3.0958	3.8234	2.6222	3.1689
H12	4.2123	2.8148	2.1816	1.1066	2.1835	4.3821	4.7004	2.5954	3.1419	3.0958	2.5378		1.7712	2.5305	2.5499	3.1083
H13	4.2123	2.8148	2.1816	1.1066	2.1835	4.7004	4.3821	3.1419	2.5954	2.5378	3.0958	1.7712		2.5305	3.1083	2.5499
H14	6.0802	4.7881	3.5417	2.2068	1.1044	6.2289	6.2289	4.9525	4.9525	3.8234	3.8234	2.5305	2.5305		1.7856	1.7856
H15	5.3187	4.2911	2.8444	2.2019	1.1054	5.2012	5.4739	4.4856	4.8248	3.1689	2.6222	2.5499	3.1083	1.7856		1.7838
H16	5.3187	4.2911	2.8444	2.2019	1.1054	5.4739	5.2012	4.8248	4.4856	2.6222	3.1689	3.1083	2.5499	1.7856	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.671	N1	C2	H8	107.605
N1	C2	H9	107.605	C2	N1	H6	108.647
C2	N1	H7	108.647	C2	C3	C4	113.125
C2	C3	H10	109.122	C2	C3	H11	109.122
C3	C2	H8	109.600	C3	C2	H9	109.600
C3	C4	C5	112.693	C3	C4	H12	109.322
C3	C4	H13	109.322	C4	C3	H10	109.438
C4	C3	H11	109.438	C4	C5	H14	111.449
C4	C5	H15	111.005	C4	C5	H16	111.005
C5	C4	H12	109.492	C5	C4	H13	109.492
H6	N1	H7	105.313	H8	C2	H9	106.339
H10	C3	H11	106.371	H12	C4	H13	106.317
H14	C5	H15	107.813	H14	C5	H16	107.813
H15	C5	H16	107.588

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

using model chemistry: B3LYP/CEP-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	-0.456
2	C	-0.271
3	C	-0.259
4	C	-0.225
5	C	-0.436
6	H	0.245
7	H	0.245
8	H	0.134
9	H	0.134
10	H	0.109
11	H	0.109
12	H	0.118
13	H	0.118
14	H	0.173
15	H	0.131
16	H	0.131

	x	y	z	Total
	-1.362	0.881	0.000	1.622
CHELPG
AIM
ESP

	x	y	z
x	9.176	0.264	0.000
y	0.264	7.048	0.000
z	0.000	0.000	6.737

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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