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	hartrees
Energy at 0K	-213.734862
Energy at 298.15K	-213.747554
Nuclear repulsion energy	185.109725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3348	1.55
2	A'	3121	3012	34.48
3	A'	3035	2929	30.18
4	A'	3029	2923	96.15
5	A'	3022	2916	0.28
6	A'	3005	2900	18.90
7	A'	1651	1593	16.68
8	A'	1482	1430	4.33
9	A'	1471	1420	0.45
10	A'	1461	1409	0.47
11	A'	1456	1405	0.31
12	A'	1398	1349	7.71
13	A'	1394	1345	3.70
14	A'	1363	1315	3.83
15	A'	1270	1226	8.62
16	A'	1149	1109	5.45
17	A'	1108	1070	13.17
18	A'	1082	1044	4.91
19	A'	1030	994	21.87
20	A'	922	890	62.14
21	A'	884	853	105.86
22	A'	428	413	4.56
23	A'	391	377	0.47
24	A'	179	172	1.86
25	A"	3548	3423	0.09
26	A"	3115	3006	49.03
27	A"	3078	2970	75.58
28	A"	3062	2955	0.74
29	A"	3038	2932	2.14
30	A"	1468	1417	6.90
31	A"	1385	1336	1.18
32	A"	1317	1271	0.40
33	A"	1297	1251	0.02
34	A"	1215	1173	0.03
35	A"	1045	1008	0.54
36	A"	916	884	0.03
37	A"	784	757	0.31
38	A"	740	714	4.45
39	A"	317	306	43.11
40	A"	253	245	0.08
41	A"	126	122	0.39
42	A"	113	109	2.17

Atom	x (Å)	y (Å)	z (Å)
N1	2.539	0.425	0.000
C2	1.343	-0.410	0.000
C3	0.000	0.325	0.000
C4	-1.211	-0.605	0.000
C5	-2.546	0.133	0.000
H6	2.511	1.049	0.809
H7	2.511	1.049	-0.809
H8	1.394	-1.077	0.880
H9	1.394	-1.077	-0.880
H10	-0.046	0.990	-0.883
H11	-0.046	0.990	0.883
H12	-1.159	-1.271	0.881
H13	-1.159	-1.271	-0.881
H14	-3.396	-0.567	0.000
H15	-2.647	0.779	0.888
H16	-2.647	0.779	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4588	2.5412	3.8895	5.0935	1.0225	1.0225	2.0832	2.0832	2.7898	2.7898	4.1621	4.1621	6.0178	5.2735	5.2735
C2	1.4588		1.5310	2.5619	3.9268	2.0367	2.0367	1.1050	1.1050	2.1613	2.1613	2.7882	2.7882	4.7420	4.2570	4.2570
C3	2.5412	1.5310		1.5271	2.5531	2.7357	2.7357	2.1640	2.1640	1.1071	1.1071	2.1594	2.1594	3.5113	2.8286	2.8286
C4	3.8895	2.5619	1.5271		1.5252	4.1529	4.1529	2.7906	2.7906	2.1644	2.1644	1.1054	1.1054	2.1852	2.1828	2.1828
C5	5.0935	3.9268	2.5531	1.5252		5.2024	5.2024	4.2149	4.2149	2.7867	2.7867	2.1616	2.1616	1.1014	1.1027	1.1027
H6	1.0225	2.0367	2.7357	4.1529	5.2024		1.6185	2.4024	2.9359	3.0668	2.5585	4.3417	4.6585	6.1774	5.1654	5.4366
H7	1.0225	2.0367	2.7357	4.1529	5.2024	1.6185		2.9359	2.4024	2.5585	3.0668	4.6585	4.3417	6.1774	5.4366	5.1654
H8	2.0832	1.1050	2.1640	2.7906	4.2149	2.4024	2.9359		1.7594	3.0753	2.5198	2.5602	3.1072	4.8976	4.4471	4.7856
H9	2.0832	1.1050	2.1640	2.7906	4.2149	2.9359	2.4024	1.7594		2.5198	3.0753	3.1072	2.5602	4.8976	4.7856	4.4471
H10	2.7898	2.1613	1.1071	2.1644	2.7867	3.0668	2.5585	3.0753	2.5198		1.7666	3.0763	2.5201	3.7988	3.1542	2.6096
H11	2.7898	2.1613	1.1071	2.1644	2.7867	2.5585	3.0668	2.5198	3.0753	1.7666		2.5201	3.0763	3.7988	2.6096	3.1542
H12	4.1621	2.7882	2.1594	1.1054	2.1616	4.3417	4.6585	2.5602	3.1072	3.0763	2.5201		1.7619	2.5060	2.5329	3.0897
H13	4.1621	2.7882	2.1594	1.1054	2.1616	4.6585	4.3417	3.1072	2.5602	2.5201	3.0763	1.7619		2.5060	3.0897	2.5329
H14	6.0178	4.7420	3.5113	2.1852	1.1014	6.1774	6.1774	4.8976	4.8976	3.7988	3.7988	2.5060	2.5060		1.7779	1.7779
H15	5.2735	4.2570	2.8286	2.1828	1.1027	5.1654	5.4366	4.4471	4.7856	3.1542	2.6096	2.5329	3.0897	1.7779		1.7767
H16	5.2735	4.2570	2.8286	2.1828	1.1027	5.4366	5.1654	4.7856	4.4471	2.6096	3.1542	3.0897	2.5329	1.7779	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.397	N1	C2	H8	107.895
N1	C2	H9	107.895	C2	N1	H6	109.073
C2	N1	H7	109.073	C2	C3	C4	113.808
C2	C3	H10	108.967	C2	C3	H11	108.967
C3	C2	H8	109.296	C3	C2	H9	109.296
C3	C4	C5	113.538	C3	C4	H12	109.180
C3	C4	H13	109.180	C4	C3	H10	109.469
C4	C3	H11	109.469	C4	C5	H14	111.587
C4	C5	H15	111.313	C4	C5	H16	111.313
C5	C4	H12	109.480	C5	C4	H13	109.480
H6	N1	H7	104.646	H8	C2	H9	105.512
H10	C3	H11	105.853	H12	C4	H13	105.683
H14	C5	H15	107.539	H14	C5	H16	107.539
H15	C5	H16	107.333

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.213
2	C	0.008
3	C	-0.090
4	C	-0.109
5	C	-0.072
6	H	0.083
7	H	0.083
8	H	0.038
9	H	0.038
10	H	0.023
11	H	0.023
12	H	0.034
13	H	0.034
14	H	0.037
15	H	0.040
16	H	0.040

	x	y	z	Total
	-0.978	0.798	0.000	1.262
CHELPG
AIM
ESP

	x	y	z
x	9.164	0.329	0.000
y	0.329	7.632	0.000
z	0.000	0.000	7.291

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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