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	hartrees
Energy at 0K	-213.798195
Energy at 298.15K	-213.810831
Nuclear repulsion energy	184.772184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3306	2.67
2	A'	3110	2980	44.14
3	A'	3041	2914	38.68
4	A'	3037	2909	72.82
5	A'	3024	2897	14.26
6	A'	3006	2879	18.23
7	A'	1702	1631	20.53
8	A'	1541	1477	2.60
9	A'	1530	1465	0.35
10	A'	1518	1454	0.46
11	A'	1511	1448	0.37
12	A'	1442	1381	1.14
13	A'	1421	1362	9.17
14	A'	1397	1339	2.92
15	A'	1305	1250	10.20
16	A'	1154	1106	6.89
17	A'	1094	1048	4.60
18	A'	1065	1020	7.19
19	A'	1021	978	42.39
20	A'	920	882	54.41
21	A'	885	848	130.11
22	A'	428	410	5.24
23	A'	390	374	0.35
24	A'	181	173	2.33
25	A"	3534	3386	1.39
26	A"	3106	2976	67.79
27	A"	3079	2949	68.94
28	A"	3057	2928	9.30
29	A"	3032	2904	3.80
30	A"	1530	1466	5.88
31	A"	1409	1350	0.89
32	A"	1345	1288	0.33
33	A"	1322	1267	0.01
34	A"	1245	1193	0.01
35	A"	1059	1015	0.60
36	A"	929	890	0.00
37	A"	793	759	0.46
38	A"	743	712	3.27
39	A"	302	289	53.01
40	A"	252	242	0.10
41	A"	122	117	0.23
42	A"	109	104	3.22

Atom	x (Å)	y (Å)	z (Å)
N1	2.551	0.413	0.000
C2	1.343	-0.419	0.000
C3	0.000	0.328	0.000
C4	-1.219	-0.603	0.000
C5	-2.556	0.147	0.000
H6	2.538	1.030	0.812
H7	2.538	1.030	-0.812
H8	1.394	-1.078	0.877
H9	1.394	-1.078	-0.877
H10	-0.043	0.989	-0.880
H11	-0.043	0.989	0.880
H12	-1.170	-1.262	0.878
H13	-1.170	-1.262	-0.878
H14	-3.404	-0.547	0.000
H15	-2.650	0.789	0.885
H16	-2.650	0.789	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4666	2.5523	3.9047	5.1135	1.0199	1.0199	2.0812	2.0812	2.7989	2.7989	4.1745	4.1745	6.0320	5.2891	5.2891
C2	1.4666		1.5375	2.5694	3.9400	2.0463	2.0463	1.0984	1.0984	2.1632	2.1632	2.7930	2.7930	4.7493	4.2650	4.2650
C3	2.5523	1.5375		1.5342	2.5621	2.7558	2.7558	2.1661	2.1661	1.1011	1.1011	2.1614	2.1614	3.5149	2.8315	2.8315
C4	3.9047	2.5694	1.5342		1.5322	4.1767	4.1767	2.7976	2.7976	2.1659	2.1659	1.0994	1.0994	2.1855	2.1830	2.1830
C5	5.1135	3.9400	2.5621	1.5322		5.2333	5.2333	4.2276	4.2276	2.7923	2.7923	2.1626	2.1626	1.0961	1.0970	1.0970
H6	1.0199	2.0463	2.7558	4.1767	5.2333		1.6247	2.3992	2.9338	3.0869	2.5824	4.3604	4.6761	6.2015	5.1945	5.4642
H7	1.0199	2.0463	2.7558	4.1767	5.2333	1.6247		2.9338	2.3992	2.5824	3.0869	4.6761	4.3604	6.2015	5.4642	5.1945
H8	2.0812	1.0984	2.1661	2.7976	4.2276	2.3992	2.9338		1.7550	3.0702	2.5174	2.5712	3.1133	4.9068	4.4544	4.7903
H9	2.0812	1.0984	2.1661	2.7976	4.2276	2.9338	2.3992	1.7550		2.5174	3.0702	3.1133	2.5712	4.9068	4.7903	4.4544
H10	2.7989	2.1632	1.1011	2.1659	2.7923	3.0869	2.5824	3.0702	2.5174		1.7601	3.0708	2.5178	3.7987	3.1546	2.6148
H11	2.7989	2.1632	1.1011	2.1659	2.7923	2.5824	3.0869	2.5174	3.0702	1.7601		2.5178	3.0708	3.7987	2.6148	3.1546
H12	4.1745	2.7930	2.1614	1.0994	2.1626	4.3604	4.6761	2.5712	3.1133	3.0708	2.5178		1.7559	2.5046	2.5293	3.0829
H13	4.1745	2.7930	2.1614	1.0994	2.1626	4.6761	4.3604	3.1133	2.5712	2.5178	3.0708	1.7559		2.5046	3.0829	2.5293
H14	6.0320	4.7493	3.5149	2.1855	1.0961	6.2015	6.2015	4.9068	4.9068	3.7987	3.7987	2.5046	2.5046		1.7706	1.7706
H15	5.2891	4.2650	2.8315	2.1830	1.0970	5.1945	5.4642	4.4544	4.7903	3.1546	2.6148	2.5293	3.0829	1.7706		1.7694
H16	5.2891	4.2650	2.8315	2.1830	1.0970	5.4642	5.1945	4.7903	4.4544	2.6148	3.1546	3.0829	2.5293	1.7706	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.317	N1	C2	H8	107.599
N1	C2	H9	107.599	C2	N1	H6	109.450
C2	N1	H7	109.450	C2	C3	C4	113.534
C2	C3	H10	109.010	C2	C3	H11	109.010
C3	C2	H8	109.393	C3	C2	H9	109.393
C3	C4	C5	113.340	C3	C4	H12	109.198
C3	C4	H13	109.198	C4	C3	H10	109.448
C4	C3	H11	109.448	C4	C5	H14	111.435
C4	C5	H15	111.180	C4	C5	H16	111.180
C5	C4	H12	109.426	C5	C4	H13	109.426
H6	N1	H7	105.585	H8	C2	H9	106.043
H10	C3	H11	106.124	H12	C4	H13	105.989
H14	C5	H15	107.676	H14	C5	H16	107.676
H15	C5	H16	107.506

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

using model chemistry: B3LYPultrafine/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	-0.705
2	C	-0.141
3	C	-0.254
4	C	-0.249
5	C	-0.441
6	H	0.290
7	H	0.290
8	H	0.139
9	H	0.139
10	H	0.121
11	H	0.121
12	H	0.132
13	H	0.132
14	H	0.143
15	H	0.142
16	H	0.142

	x	y	z	Total
	-1.162	0.884	0.000	1.460
CHELPG
AIM
ESP

	x	y	z
x	8.572	0.410	0.000
y	0.410	7.101	0.000
z	0.000	0.000	6.994

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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