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	hartrees
Energy at 0K	-213.767070
Energy at 298.15K	-213.779465
Nuclear repulsion energy	183.619872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3398	0.65
2	A'	3121	3000	63.11
3	A'	3046	2928	84.84
4	A'	3031	2913	33.29
5	A'	3026	2908	49.34
6	A'	3015	2898	13.84
7	A'	1688	1623	34.24
8	A'	1533	1474	15.27
9	A'	1522	1463	1.78
10	A'	1515	1457	1.01
11	A'	1506	1448	0.43
12	A'	1435	1379	8.57
13	A'	1400	1346	7.71
14	A'	1387	1333	0.91
15	A'	1309	1258	0.15
16	A'	1143	1098	13.30
17	A'	1102	1059	15.03
18	A'	1079	1037	2.86
19	A'	1007	968	11.84
20	A'	914	878	10.52
21	A'	623	599	324.12
22	A'	420	403	17.54
23	A'	387	372	0.77
24	A'	178	171	2.57
25	A"	3658	3516	0.26
26	A"	3122	3001	132.33
27	A"	3104	2984	57.12
28	A"	3075	2956	12.22
29	A"	3052	2933	0.76
30	A"	1520	1461	11.55
31	A"	1370	1317	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"	922	887	1.17
37	A"	797	766	0.25
38	A"	746	718	8.38
39	A"	248	238	58.30
40	A"	230	221	0.08
41	A"	115	110	0.05
42	A"	102	98	3.73

Atom	x (Å)	y (Å)	z (Å)
N1	2.562	0.372	0.000
C2	1.336	-0.449	0.000
C3	0.000	0.337	0.000
C4	-1.242	-0.582	0.000
C5	-2.572	0.201	0.000
H6	2.701	0.924	0.843
H7	2.701	0.924	-0.843
H8	1.370	-1.108	0.880
H9	1.370	-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	-0.477	0.000
H15	-2.650	0.845	0.887
H16	-2.650	0.845	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4751	2.5619	3.9214	5.1369	1.0171	1.0171	2.0936	2.0936	2.8076	2.8076	4.1914	4.1914	6.0578	5.3074	5.3074
C2	1.4751		1.5505	2.5817	3.9624	2.1114	2.1114	1.0994	1.0994	2.1757	2.1757	2.8040	2.8040	4.7728	4.2836	4.2836
C3	2.5619	1.5505		1.5450	2.5760	2.8896	2.8896	2.1767	2.1767	1.1023	1.1023	2.1726	2.1726	3.5315	2.8400	2.8400
C4	3.9214	2.5817	1.5450		1.5435	4.3040	4.3040	2.8059	2.8059	2.1772	2.1772	1.1013	1.1013	2.1968	2.1916	2.1916
C5	5.1369	3.9624	2.5760	1.5435		5.3889	5.3889	4.2460	4.2460	2.8071	2.8071	2.1739	2.1739	1.0982	1.0988	1.0988
H6	1.0171	2.1114	2.8896	4.3040	5.3889		1.6860	2.4288	2.9776	3.2310	2.7314	4.4660	4.7872	6.3513	5.3513	5.6239
H7	1.0171	2.1114	2.8896	4.3040	5.3889	1.6860		2.9776	2.4288	2.7314	3.2310	4.7872	4.4660	6.3513	5.6239	5.3513
H8	2.0936	1.0994	2.1767	2.8059	4.2460	2.4288	2.9776		1.7596	3.0808	2.5264	2.5785	3.1225	4.9268	4.4687	4.8053
H9	2.0936	1.0994	2.1767	2.8059	4.2460	2.9776	2.4288	1.7596		2.5264	3.0808	3.1225	2.5785	4.9268	4.8053	4.4687
H10	2.8076	2.1757	1.1023	2.1772	2.8071	3.2310	2.7314	3.0808	2.5264		1.7666	3.0824	2.5273	3.8154	3.1660	2.6247
H11	2.8076	2.1757	1.1023	2.1772	2.8071	2.7314	3.2310	2.5264	3.0808	1.7666		2.5273	3.0824	3.8154	2.6247	3.1660
H12	4.1914	2.8040	2.1726	1.1013	2.1739	4.4660	4.7872	2.5785	3.1225	3.0824	2.5273		1.7625	2.5178	2.5374	3.0928
H13	4.1914	2.8040	2.1726	1.1013	2.1739	4.7872	4.4660	3.1225	2.5785	2.5273	3.0824	1.7625		2.5178	3.0928	2.5374
H14	6.0578	4.7728	3.5315	2.1968	1.0982	6.3513	6.3513	4.9268	4.9268	3.8154	3.8154	2.5178	2.5178		1.7755	1.7755
H15	5.3074	4.2836	2.8400	2.1916	1.0988	5.3513	5.6239	4.4687	4.8053	3.1660	2.6247	2.5374	3.0928	1.7755		1.7741
H16	5.3074	4.2836	2.8400	2.1916	1.0988	5.6239	5.3513	4.8053	4.4687	2.6247	3.1660	3.0928	2.5374	1.7755	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.694	N1	C2	H8	107.935
N1	C2	H9	107.935	C2	N1	H6	114.567
C2	N1	H7	114.567	C2	C3	C4	113.029
C2	C3	H10	109.027	C2	C3	H11	109.027
C3	C2	H8	109.276	C3	C2	H9	109.276
C3	C4	C5	113.035	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	110.962	C4	C5	H16	110.962
C5	C4	H12	109.425	C5	C4	H13	109.425
H6	N1	H7	111.954	H8	C2	H9	106.318
H10	C3	H11	106.516	H12	C4	H13	106.296
H14	C5	H15	107.837	H14	C5	H16	107.837
H15	C5	H16	107.668

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

using model chemistry: B3LYP/SDD

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	-0.563
2	C	-0.347
3	C	-0.291
4	C	-0.293
5	C	-0.641
6	H	0.256
7	H	0.256
8	H	0.186
9	H	0.186
10	H	0.162
11	H	0.162
12	H	0.173
13	H	0.173
14	H	0.198
15	H	0.192
16	H	0.192

	x	y	z	Total
	-1.020	0.946	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	8.503	0.320	0.000
y	0.320	6.782	0.000
z	0.000	0.000	6.759

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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