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	hartrees
Energy at 0K	-213.821798
Energy at 298.15K	-213.834594
HF Energy	-213.821798
Nuclear repulsion energy	194.564296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3462	1.14
2	A	3541	3387	0.68
3	A	3131	2995	36.16
4	A	3123	2987	36.76
5	A	3118	2982	30.03
6	A	3113	2978	44.04
7	A	3085	2951	6.76
8	A	3049	2917	37.91
9	A	3046	2913	14.47
10	A	3043	2911	31.17
11	A	2950	2822	64.61
12	A	1660	1588	43.53
13	A	1522	1456	8.48
14	A	1510	1444	9.98
15	A	1508	1442	1.10
16	A	1496	1431	3.97
17	A	1479	1415	1.76
18	A	1435	1373	5.27
19	A	1420	1358	9.88
20	A	1414	1353	7.56
21	A	1383	1323	15.12
22	A	1347	1288	1.45
23	A	1309	1252	2.20
24	A	1266	1211	1.57
25	A	1206	1154	3.38
26	A	1173	1122	6.93
27	A	1075	1028	2.38
28	A	1038	993	5.26
29	A	1023	978	2.92
30	A	999	956	3.07
31	A	949	907	5.59
32	A	855	818	81.61
33	A	819	784	24.21
34	A	775	741	3.70
35	A	488	467	6.88
36	A	458	439	5.86
37	A	382	365	1.34
38	A	297	284	22.57
39	A	265	254	5.93
40	A	244	233	5.57
41	A	230	220	10.92
42	A	117	112	1.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.575	1.380	-0.233
H2	-0.201	1.949	0.081
H3	1.413	1.839	0.101
C4	1.767	-0.726	-0.008
H5	1.904	-0.774	-1.089
H6	2.638	-0.228	0.422
H7	1.735	-1.742	0.387
C8	0.485	0.025	0.323
H9	0.377	0.046	1.418
C10	-0.735	-0.700	-0.244
H11	-0.617	-0.772	-1.328
H12	-0.734	-1.720	0.148
C13	-2.067	-0.039	0.090
H14	-2.902	-0.650	-0.252
H15	-2.164	0.935	-0.391
H16	-2.178	0.100	1.168

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0122	1.0127	2.4301	2.6713	2.6969	3.3872	1.4673	2.1312	2.4571	2.6924	3.3859	3.0152	4.0251	2.7788	3.3429
H2	1.0122		1.6180	3.3221	3.6348	3.5943	4.1789	2.0574	2.3962	2.7213	3.0921	3.7078	2.7259	3.7624	2.2591	2.9166
H3	1.0127	1.6180		2.5913	2.9127	2.4243	3.6062	2.0496	2.4534	3.3430	3.6030	4.1565	3.9538	4.9933	3.7220	4.1296
C4	2.4301	3.3221	2.5913		1.0908	1.0917	1.0902	1.5216	2.1357	2.5128	2.7259	2.6962	3.8959	4.6758	4.2845	4.1985
H5	2.6713	3.6348	2.9127	1.0908		1.7667	1.7729	2.1545	3.0476	2.7713	2.5323	3.0635	4.2063	4.8793	4.4666	4.7451
H6	2.6969	3.5943	2.4243	1.0917	1.7667		1.7626	2.1700	2.4860	3.4702	3.7361	3.6980	4.7204	5.5968	5.0075	4.8846
H7	3.3872	4.1789	3.6062	1.0902	1.7729	1.7626		2.1647	2.4708	2.7539	3.0686	2.4814	4.1764	4.8067	4.7929	4.3950
C8	1.4673	2.0574	2.0496	1.5216	2.1545	2.1700	2.1647		1.1007	1.5277	2.1390	2.1357	2.5633	3.5010	2.8908	2.7951
H9	2.1312	2.3962	2.4534	2.1357	3.0476	2.4860	2.4708	1.1007		2.1339	3.0328	2.4425	2.7823	3.7448	3.2432	2.5677
C10	2.4571	2.7213	3.3430	2.5128	2.7713	3.4702	2.7539	1.5277	2.1339		1.0928	1.0927	1.5240	2.1678	2.1763	2.1715
H11	2.6924	3.0921	3.6030	2.7259	2.5323	3.7361	3.0686	2.1390	3.0328	1.0928		1.7581	2.1560	2.5279	2.4863	3.0698
H12	3.3859	3.7078	4.1565	2.6962	3.0635	3.6980	2.4814	2.1357	2.4425	1.0927	1.7581		2.1456	2.4501	3.0628	2.5367
C13	3.0152	2.7259	3.9538	3.8959	4.2063	4.7204	4.1764	2.5633	2.7823	1.5240	2.1560	2.1456		1.0897	1.0904	1.0923
H14	4.0251	3.7624	4.9933	4.6758	4.8793	5.5968	4.8067	3.5010	3.7448	2.1678	2.5279	2.4501	1.0897		1.7532	1.7612
H15	2.7788	2.2591	3.7220	4.2845	4.4666	5.0075	4.7929	2.8908	3.2432	2.1763	2.4863	3.0628	1.0904	1.7532		1.7684
H16	3.3429	2.9166	4.1296	4.1985	4.7451	4.8846	4.3950	2.7951	2.5677	2.1715	3.0698	2.5367	1.0923	1.7612	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.780	N1	C8	H9	111.386
N1	C8	C10	110.237	H2	N1	H3	106.076
H2	N1	C8	110.816	H3	N1	C8	110.121
C4	C8	H9	107.992	C4	C8	C10	110.989
H5	C4	H6	108.096	H5	C4	H7	108.756
H5	C4	C8	110.031	H6	C4	H7	107.776
H6	C4	C8	111.211	H7	C4	C8	110.878
C8	C10	H11	108.281	C8	C10	H12	108.023
C8	C10	C13	114.271	H9	C8	C10	107.441
C10	C13	H14	110.977	C10	C13	H15	111.624
C10	C13	H16	111.125	H11	C10	H12	107.114
H11	C10	C13	109.856	H12	C10	C13	109.045
H14	C13	H15	107.060	H14	C13	H16	107.637
H15	C13	H16	108.231

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

using model chemistry: wB97X-D/aug-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	-0.591
2	H	0.046
3	H	0.030
4	C	-1.192
5	H	0.259
6	H	0.250
7	H	0.271
8	C	0.837
9	H	0.285
10	C	-0.541
11	H	0.272
12	H	0.278
13	C	-0.980
14	H	0.201
15	H	0.295
16	H	0.281

	x	y	z	Total
	-0.038	0.041	1.207	1.208
CHELPG
AIM
ESP

	x	y	z
x	10.072	-0.081	-0.043
y	-0.081	9.070	-0.012
z	-0.043	-0.012	8.363

<r²>	150.145
(<r²>)^1/2	12.253

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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