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	hartrees
Energy at 0K	-212.405025
Energy at 298.15K	-212.418052
HF Energy	-212.405025
Nuclear repulsion energy	194.727228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3445	1.73
2	A	3733	3377	0.30
3	A	3224	2917	79.93
4	A	3215	2909	51.90
5	A	3208	2902	76.18
6	A	3206	2900	27.14
7	A	3181	2877	7.85
8	A	3157	2855	24.31
9	A	3151	2850	50.14
10	A	3149	2848	27.15
11	A	3066	2774	66.89
12	A	1796	1625	46.00
13	A	1626	1471	6.91
14	A	1616	1462	0.08
15	A	1616	1461	7.15
16	A	1609	1456	3.17
17	A	1600	1447	0.24
18	A	1555	1407	4.48
19	A	1535	1389	7.92
20	A	1531	1385	6.74
21	A	1506	1363	15.70
22	A	1455	1316	4.04
23	A	1406	1272	1.90
24	A	1355	1226	2.09
25	A	1287	1164	3.10
26	A	1262	1142	12.79
27	A	1134	1026	5.61
28	A	1093	989	3.96
29	A	1091	987	2.46
30	A	1059	958	3.35
31	A	995	900	4.01
32	A	926	837	107.06
33	A	864	781	14.25
34	A	825	746	0.66
35	A	514	465	7.44
36	A	484	438	5.20
37	A	401	363	0.82
38	A	309	279	30.17
39	A	278	251	0.07
40	A	247	224	0.42
41	A	240	217	16.93
42	A	116	105	1.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.589	1.375	-0.226
H2	-0.179	1.948	0.049
H3	1.423	1.825	0.086
C4	1.764	-0.734	-0.003
H5	1.906	-0.801	-1.075
H6	2.630	-0.234	0.418
H7	1.731	-1.737	0.405
C8	0.485	0.027	0.320
H9	0.374	0.046	1.406
C10	-0.738	-0.687	-0.255
H11	-0.632	-0.739	-1.333
H12	-0.736	-1.708	0.115
C13	-2.074	-0.038	0.097
H14	-2.898	-0.638	-0.271
H15	-2.174	0.946	-0.344
H16	-2.193	0.060	1.172

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		0.9969	0.9979	2.4239	2.6812	2.6778	3.3738	1.4580	2.1156	2.4515	2.6803	3.3724	3.0319	4.0266	2.7982	3.3799
H2	0.9969		1.6063	3.3119	3.6286	3.5762	4.1655	2.0508	2.4014	2.7106	3.0558	3.6987	2.7462	3.7666	2.2668	2.9810
H3	0.9979	1.6063		2.5833	2.9124	2.4105	3.5897	2.0419	2.4509	3.3308	3.5795	4.1405	3.9623	4.9865	3.7271	4.1677
C4	2.4239	3.3119	2.5833		1.0837	1.0852	1.0836	1.5228	2.1275	2.5149	2.7403	2.6861	3.9018	4.6711	4.2948	4.2035
H5	2.6812	3.6286	2.9124	1.0837		1.7546	1.7603	2.1566	3.0368	2.7702	2.5510	3.0364	4.2182	4.8735	4.4977	4.7529
H6	2.6778	3.5762	2.4105	1.0852	1.7546		1.7514	2.1636	2.4787	3.4644	3.7369	3.6876	4.7193	5.5861	5.0054	4.8908
H7	3.3738	4.1655	3.5897	1.0836	1.7603	1.7514		2.1609	2.4537	2.7626	3.0983	2.4844	4.1780	4.8056	4.7965	4.3831
C8	1.4580	2.0508	2.0419	1.5228	2.1566	2.1636	2.1609		1.0924	1.5276	2.1369	2.1309	2.5693	3.4980	2.8904	2.8104
H9	2.1156	2.4014	2.4509	2.1275	3.0368	2.4787	2.4537	1.0924		2.1292	3.0226	2.4447	2.7778	3.7406	3.2199	2.5784
C10	2.4515	2.7106	3.3308	2.5149	2.7702	3.4644	2.7626	1.5276	2.1292		1.0853	1.0858	1.5262	2.1612	2.1765	2.1701
H11	2.6803	3.0558	3.5795	2.7403	2.5510	3.7369	3.0983	2.1369	3.0226	1.0853		1.7457	2.1489	2.5054	2.4896	3.0581
H12	3.3724	3.6987	4.1405	2.6861	3.0364	3.6876	2.4844	2.1309	2.4447	1.0858	1.7457		2.1390	2.4428	3.0529	2.5220
C13	3.0319	2.7462	3.9623	3.9018	4.2182	4.7193	4.1780	2.5693	2.7778	1.5262	2.1489	2.1390		1.0836	1.0837	1.0856
H14	4.0266	3.7666	4.9865	4.6711	4.8735	5.5861	4.8056	3.4980	3.7406	2.1612	2.5054	2.4428	1.0836		1.7436	1.7505
H15	2.7982	2.2668	3.7271	4.2948	4.4977	5.0054	4.7965	2.8904	3.2199	2.1765	2.4896	3.0529	1.0837	1.7436		1.7561
H16	3.3799	2.9810	4.1677	4.2035	4.7529	4.8908	4.3831	2.8104	2.5784	2.1701	3.0581	2.5220	1.0856	1.7505	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.790	N1	C8	H9	111.294
N1	C8	C10	110.370	H2	N1	H3	107.271
H2	N1	C8	111.942	H3	N1	C8	111.107
C4	C8	H9	107.745	C4	C8	C10	111.065
H5	C4	H6	107.992	H5	C4	H7	108.622
H5	C4	C8	110.526	H6	C4	H7	107.711
H6	C4	C8	111.002	H7	C4	C8	110.878
C8	C10	H11	108.549	C8	C10	H12	108.055
C8	C10	C13	114.560	H9	C8	C10	107.553
C10	C13	H14	110.658	C10	C13	H15	111.891
C10	C13	H16	111.259	H11	C10	H12	107.045
H11	C10	C13	109.585	H12	C10	C13	108.780
H14	C13	H15	107.129	H14	C13	H16	107.602
H15	C13	H16	108.105

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)

using model chemistry: HF/daug-cc-pVTZ

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	-0.710
2	H	0.189
3	H	0.007
4	C	-1.511
5	H	0.490
6	H	0.418
7	H	0.342
8	C	0.349
9	H	0.395
10	C	-0.394
11	H	0.362
12	H	0.293
13	C	-1.353
14	H	0.268
15	H	0.458
16	H	0.398

	x	y	z	Total
	-0.043	0.049	1.220	1.222
CHELPG
AIM
ESP

	x	y	z
x	9.373	-0.079	-0.031
y	-0.079	8.433	-0.009
z	-0.031	-0.009	7.709

<r²>	150.679
(<r²>)^1/2	12.275

All results from a given calculation for CH3C(NH2)HCH2CH3 (2-Butanamine)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)