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	hartrees
Energy at 0K	-213.766949
Energy at 298.15K	-213.779340
Nuclear repulsion energy	183.628786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3398	0.64
2	A'	3121	3000	62.97
3	A'	3046	2927	84.86
4	A'	3031	2913	32.89
5	A'	3026	2908	49.28
6	A'	3015	2898	13.84
7	A'	1688	1622	34.21
8	A'	1533	1474	15.23
9	A'	1523	1464	1.77
10	A'	1516	1457	1.00
11	A'	1507	1448	0.45
12	A'	1435	1379	8.63
13	A'	1400	1345	7.69
14	A'	1387	1333	0.92
15	A'	1308	1258	0.16
16	A'	1143	1098	13.33
17	A'	1102	1059	15.17
18	A'	1079	1038	2.87
19	A'	1008	968	11.80
20	A'	914	879	10.46
21	A'	619	595	324.96
22	A'	419	403	18.15
23	A'	387	372	0.79
24	A'	178	171	2.59
25	A"	3659	3517	0.30
26	A"	3122	3000	131.97
27	A"	3104	2984	57.33
28	A"	3075	2956	11.96
29	A"	3052	2933	0.74
30	A"	1521	1462	11.55
31	A"	1369	1316	0.11
32	A"	1327	1276	0.09
33	A"	1306	1255	0.20
34	A"	1236	1188	0.29
35	A"	1039	999	0.08
36	A"	923	887	1.17
37	A"	797	766	0.25
38	A"	747	718	8.33
39	A"	248	239	58.22
40	A"	230	221	0.08
41	A"	115	110	0.05
42	A"	103	99	3.72

Atom	x (Å)	y (Å)	z (Å)
N1	2.561	0.371	0.000
C2	1.336	-0.450	0.000
C3	0.000	0.337	0.000
C4	-1.242	-0.581	0.000
C5	-2.572	0.202	0.000
H6	2.702	0.922	0.843
H7	2.702	0.922	-0.843
H8	1.369	-1.108	0.880
H9	1.369	-1.108	-0.880
H10	-0.029	0.996	-0.883
H11	-0.029	0.996	0.883
H12	-1.205	-1.241	0.881
H13	-1.205	-1.241	-0.881
H14	-3.436	-0.476	0.000
H15	-2.649	0.845	0.887
H16	-2.649	0.845	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4749	2.5617	3.9211	5.1364	1.0170	1.0170	2.0935	2.0935	2.8075	2.8075	4.1909	4.1909	6.0573	5.3069	5.3069
C2	1.4749		1.5505	2.5815	3.9621	2.1117	2.1117	1.0993	1.0993	2.1756	2.1756	2.8038	2.8038	4.7725	4.2832	4.2832
C3	2.5617	1.5505		1.5449	2.5758	2.8905	2.8905	2.1766	2.1766	1.1023	1.1023	2.1725	2.1725	3.5313	2.8397	2.8397
C4	3.9211	2.5815	1.5449		1.5434	4.3046	4.3046	2.8056	2.8056	2.1771	2.1771	1.1013	1.1013	2.1968	2.1915	2.1915
C5	5.1364	3.9621	2.5758	1.5434		5.3898	5.3898	4.2456	4.2456	2.8068	2.8068	2.1739	2.1739	1.0982	1.0988	1.0988
H6	1.0170	2.1117	2.8905	4.3046	5.3898		1.6864	2.4287	2.9776	3.2322	2.7327	4.4664	4.7876	6.3520	5.3522	5.6248
H7	1.0170	2.1117	2.8905	4.3046	5.3898	1.6864		2.9776	2.4287	2.7327	3.2322	4.7876	4.4664	6.3520	5.6248	5.3522
H8	2.0935	1.0993	2.1766	2.8056	4.2456	2.4287	2.9776		1.7597	3.0807	2.5262	2.5781	3.1222	4.9263	4.4682	4.8048
H9	2.0935	1.0993	2.1766	2.8056	4.2456	2.9776	2.4287	1.7597		2.5262	3.0807	3.1222	2.5781	4.9263	4.8048	4.4682
H10	2.8075	2.1756	1.1023	2.1771	2.8068	3.2322	2.7327	3.0807	2.5262		1.7667	3.0823	2.5272	3.8152	3.1657	2.6244
H11	2.8075	2.1756	1.1023	2.1771	2.8068	2.7327	3.2322	2.5262	3.0807	1.7667		2.5272	3.0823	3.8152	2.6244	3.1657
H12	4.1909	2.8038	2.1725	1.1013	2.1739	4.4664	4.7876	2.5781	3.1222	3.0823	2.5272		1.7626	2.5178	2.5372	3.0927
H13	4.1909	2.8038	2.1725	1.1013	2.1739	4.7876	4.4664	3.1222	2.5781	2.5272	3.0823	1.7626		2.5178	3.0927	2.5372
H14	6.0573	4.7725	3.5313	2.1968	1.0982	6.3520	6.3520	4.9263	4.9263	3.8152	3.8152	2.5178	2.5178		1.7755	1.7755
H15	5.3069	4.2832	2.8397	2.1915	1.0988	5.3522	5.6248	4.4682	4.8048	3.1657	2.6244	2.5372	3.0927	1.7755		1.7742
H16	5.3069	4.2832	2.8397	2.1915	1.0988	5.6248	5.3522	4.8048	4.4682	2.6244	3.1657	3.0927	2.5372	1.7755	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.693	N1	C2	H8	107.937
N1	C2	H9	107.937	C2	N1	H6	114.612
C2	N1	H7	114.612	C2	C3	C4	113.021
C2	C3	H10	109.029	C2	C3	H11	109.029
C3	C2	H8	109.269	C3	C2	H9	109.269
C3	C4	C5	113.028	C3	C4	H12	109.219
C3	C4	H13	109.219	C4	C3	H10	109.516
C4	C3	H11	109.516	C4	C5	H14	111.414
C4	C5	H15	110.958	C4	C5	H16	110.958
C5	C4	H12	109.426	C5	C4	H13	109.426
H6	N1	H7	112.010	H8	C2	H9	106.326
H10	C3	H11	106.521	H12	C4	H13	106.300
H14	C5	H15	107.839	H14	C5	H16	107.839
H15	C5	H16	107.673

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

using model chemistry: B3LYP/LANL2DZ

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	-0.565
2	C	-0.351
3	C	-0.292
4	C	-0.296
5	C	-0.644
6	H	0.256
7	H	0.256
8	H	0.188
9	H	0.188
10	H	0.163
11	H	0.163
12	H	0.174
13	H	0.174
14	H	0.199
15	H	0.194
16	H	0.194

	x	y	z	Total
	-1.018	0.946	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	8.493	0.321	0.000
y	0.321	6.775	0.000
z	0.000	0.000	6.756

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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