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	hartrees
Energy at 0K	-212.496184
Energy at 298.15K	-212.508773
Nuclear repulsion energy	185.036247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3295	1.12
2	A'	3147	3005	32.49
3	A'	3075	2936	76.14
4	A'	3070	2932	21.98
5	A'	3067	2928	2.99
6	A'	3052	2914	6.34
7	A'	1727	1649	20.95
8	A'	1569	1499	7.99
9	A'	1556	1486	3.93
10	A'	1545	1475	0.13
11	A'	1537	1467	0.91
12	A'	1460	1394	6.78
13	A'	1401	1338	4.80
14	A'	1399	1336	0.94
15	A'	1321	1261	0.01
16	A'	1155	1103	8.18
17	A'	1094	1045	1.50
18	A'	1064	1016	3.69
19	A'	1004	958	19.81
20	A'	922	881	7.54
21	A'	699	668	299.27
22	A'	420	401	7.63
23	A'	393	375	0.95
24	A'	173	165	2.62
25	A"	3553	3392	0.24
26	A"	3147	3005	62.80
27	A"	3127	2986	38.00
28	A"	3106	2966	0.71
29	A"	3084	2945	0.45
30	A"	1565	1494	10.36
31	A"	1409	1345	1.63
32	A"	1368	1307	0.21
33	A"	1342	1282	0.01
34	A"	1259	1203	0.16
35	A"	1077	1028	0.60
36	A"	945	902	0.24
37	A"	801	765	0.93
38	A"	750	716	6.57
39	A"	298	285	62.20
40	A"	244	233	0.06
41	A"	126	120	0.89
42	A"	110	105	2.95

Atom	x (Å)	y (Å)	z (Å)
N1	2.544	0.364	0.000
C2	1.321	-0.454	0.000
C3	0.000	0.336	0.000
C4	-1.227	-0.584	0.000
C5	-2.541	0.208	0.000
H6	2.613	0.947	0.834
H7	2.613	0.947	-0.834
H8	1.349	-1.105	0.880
H9	1.349	-1.105	-0.880
H10	-0.030	0.985	-0.884
H11	-0.030	0.985	0.884
H12	-1.188	-1.235	0.881
H13	-1.188	-1.235	-0.881
H14	-3.407	-0.459	0.000
H15	-2.601	0.847	0.885
H16	-2.601	0.847	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4713	2.5438	3.8881	5.0870	1.0201	1.0201	2.0876	2.0876	2.7913	2.7913	4.1541	4.1541	6.0076	5.2424	5.2424
C2	1.4713		1.5386	2.5510	3.9179	2.0801	2.0801	1.0947	1.0947	2.1625	2.1625	2.7711	2.7711	4.7280	4.2255	4.2255
C3	2.5438	1.5386		1.5335	2.5442	2.8098	2.8098	2.1608	2.1608	1.0973	1.0973	2.1571	2.1571	3.4987	2.7946	2.7946
C4	3.8881	2.5510	1.5335		1.5341	4.2169	4.2169	2.7717	2.7717	2.1625	2.1625	1.0961	1.0961	2.1839	2.1727	2.1727
C5	5.0870	3.9179	2.5442	1.5341		5.2727	5.2727	4.1989	4.1989	2.7730	2.7730	2.1652	2.1652	1.0931	1.0939	1.0939
H6	1.0201	2.0801	2.8098	4.2169	5.2727		1.6689	2.4098	2.9568	3.1525	2.6434	4.3821	4.7058	6.2378	5.2145	5.4906
H7	1.0201	2.0801	2.8098	4.2169	5.2727	1.6689		2.9568	2.4098	2.6434	3.1525	4.7058	4.3821	6.2378	5.4906	5.2145
H8	2.0876	1.0947	2.1608	2.7717	4.1989	2.4098	2.9568		1.7592	3.0628	2.5042	2.5404	3.0911	4.8802	4.4062	4.7465
H9	2.0876	1.0947	2.1608	2.7717	4.1989	2.9568	2.4098	1.7592		2.5042	3.0628	3.0911	2.5404	4.8802	4.7465	4.4062
H10	2.7913	2.1625	1.0973	2.1625	2.7730	3.1525	2.6434	3.0628	2.5042		1.7678	3.0632	2.5034	3.7778	3.1236	2.5743
H11	2.7913	2.1625	1.0973	2.1625	2.7730	2.6434	3.1525	2.5042	3.0628	1.7678		2.5034	3.0632	3.7778	2.5743	3.1236
H12	4.1541	2.7711	2.1571	1.0961	2.1652	4.3821	4.7058	2.5404	3.0911	3.0632	2.5034		1.7629	2.5109	2.5162	3.0745
H13	4.1541	2.7711	2.1571	1.0961	2.1652	4.7058	4.3821	3.0911	2.5404	2.5034	3.0632	1.7629		2.5109	3.0745	2.5162
H14	6.0076	4.7280	3.4987	2.1839	1.0931	6.2378	6.2378	4.8802	4.8802	3.7778	3.7778	2.5109	2.5109		1.7722	1.7722
H15	5.2424	4.2255	2.7946	2.1727	1.0939	5.2145	5.4906	4.4062	4.7465	3.1236	2.5743	2.5162	3.0745	1.7722		1.7705
H16	5.2424	4.2255	2.7946	2.1727	1.0939	5.4906	5.2145	4.7465	4.4062	2.5743	3.1236	3.0745	2.5162	1.7722	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.356	N1	C2	H8	107.991
N1	C2	H9	107.991	C2	N1	H6	111.944
C2	N1	H7	111.944	C2	C3	C4	112.275
C2	C3	H10	109.105	C2	C3	H11	109.105
C3	C2	H8	109.124	C3	C2	H9	109.124
C3	C4	C5	112.066	C3	C4	H12	109.102
C3	C4	H13	109.102	C4	C3	H10	109.453
C4	C3	H11	109.453	C4	C5	H14	111.346
C4	C5	H15	110.412	C4	C5	H16	110.412
C5	C4	H12	109.690	C5	C4	H13	109.690
H6	N1	H7	109.776	H8	C2	H9	106.932
H10	C3	H11	107.323	H12	C4	H13	107.059
H14	C5	H15	108.257	H14	C5	H16	108.257
H15	C5	H16	108.054

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

using model chemistry: B1B95/3-21G*

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	-0.686
2	C	-0.259
3	C	-0.426
4	C	-0.433
5	C	-0.600
6	H	0.274
7	H	0.274
8	H	0.216
9	H	0.216
10	H	0.197
11	H	0.197
12	H	0.208
13	H	0.208
14	H	0.206
15	H	0.204
16	H	0.204

	x	y	z	Total
	-1.035	0.982	0.000	1.427
CHELPG
AIM
ESP

	x	y	z
x	7.934	0.449	0.000
y	0.449	6.523	0.000
z	0.000	0.000	6.582

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/3-21G*

States and conformations

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