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	hartrees
Energy at 0K	-213.698481
Energy at 298.15K	-213.711032
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3467	0.69
2	A	3535	3386	0.78
3	A	3149	3017	33.85
4	A	3141	3009	34.72
5	A	3134	3002	30.70
6	A	3133	3001	42.19
7	A	3103	2972	8.14
8	A	3059	2930	39.80
9	A	3054	2926	9.35
10	A	3052	2924	36.72
11	A	2956	2831	68.92
12	A	1626	1558	43.51
13	A	1481	1419	7.95
14	A	1474	1412	2.00
15	A	1471	1409	8.83
16	A	1465	1403	3.83
17	A	1453	1392	0.66
18	A	1417	1358	5.40
19	A	1387	1328	17.20
20	A	1381	1323	6.95
21	A	1364	1306	8.84
22	A	1316	1261	1.80
23	A	1284	1230	2.10
24	A	1245	1192	0.95
25	A	1196	1146	3.85
26	A	1156	1107	7.30
27	A	1081	1035	0.65
28	A	1038	994	3.49
29	A	1005	963	4.50
30	A	970	929	2.22
31	A	947	907	6.76
32	A	846	811	92.51
33	A	815	781	9.16
34	A	760	728	3.13
35	A	471	451	5.97
36	A	449	430	6.07
37	A	365	350	2.65
38	A	270	258	25.63
39	A	238	228	0.36
40	A	219	210	3.59
41	A	206	198	15.43
42	A	99	95	0.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.548	1.372	-0.232
H2	-0.240	1.928	0.080
H3	1.380	1.850	0.096
C4	1.774	-0.705	-0.011
H5	1.908	-0.749	-1.098
H6	2.643	-0.191	0.418
H7	1.760	-1.726	0.383
C8	0.485	0.023	0.327
H9	0.379	0.037	1.428
C10	-0.726	-0.708	-0.240
H11	-0.603	-0.781	-1.328
H12	-0.722	-1.733	0.156
C13	-2.054	-0.045	0.087
H14	-2.896	-0.648	-0.270
H15	-2.141	0.939	-0.388
H16	-2.176	0.086	1.170

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0137	1.0143	2.4216	2.6637	2.6937	3.3835	1.4619	2.1375	2.4393	2.6760	3.3763	2.9803	3.9926	2.7279	3.3233
H2	1.0137		1.6226	3.3160	3.6283	3.5944	4.1772	2.0537	2.4040	2.6996	3.0745	3.6928	2.6803	3.7163	2.1928	2.8867
H3	1.0143	1.6226		2.5867	2.9076	2.4215	3.6077	2.0476	2.4629	3.3305	3.5891	4.1538	3.9227	4.9657	3.6691	4.1131
C4	2.4216	3.3160	2.5867		1.0961	1.0969	1.0954	1.5179	2.1375	2.5101	2.7183	2.7040	3.8860	4.6771	4.2626	4.1984
H5	2.6637	3.6283	2.9076	1.0961		1.7747	1.7814	2.1563	3.0559	2.7703	2.5213	3.0748	4.1952	4.8753	4.4436	4.7459
H6	2.6937	3.5944	2.4215	1.0969	1.7747		1.7713	2.1704	2.4901	3.4712	3.7327	3.7101	4.7114	5.6000	4.9814	4.8858
H7	3.3835	4.1772	3.6077	1.0954	1.7814	1.7713		2.1652	2.4717	2.7577	3.0671	2.4922	4.1792	4.8235	4.7874	4.4045
C8	1.4619	2.0537	2.0476	1.5179	2.1563	2.1704	2.1652		1.1067	1.5238	2.1376	2.1369	2.5518	3.4981	2.8718	2.7928
H9	2.1375	2.4040	2.4629	2.1375	3.0559	2.4901	2.4717	1.1067		2.1348	3.0383	2.4414	2.7794	3.7518	3.2343	2.5686
C10	2.4393	2.6996	3.3305	2.5101	2.7703	3.4712	2.7577	1.5238	2.1348		1.0979	1.0978	1.5206	2.1709	2.1769	2.1733
H11	2.6760	3.0745	3.5891	2.7183	2.5213	3.7327	3.0671	2.1376	3.0383	1.0979		1.7668	2.1571	2.5287	2.4920	3.0775
H12	3.3763	3.6928	4.1538	2.7040	3.0748	3.7101	2.4922	2.1369	2.4414	1.0978	1.7668		2.1515	2.4665	3.0738	2.5401
C13	2.9803	2.6803	3.9227	3.8860	4.1952	4.7114	4.1792	2.5518	2.7794	1.5206	2.1571	2.1515		1.0952	1.0963	1.0977
H14	3.9926	3.7163	4.9657	4.6771	4.8753	5.6000	4.8235	3.4981	3.7518	2.1709	2.5287	2.4665	1.0952		1.7617	1.7696
H15	2.7279	2.1928	3.6691	4.2626	4.4436	4.9814	4.7874	2.8718	3.2343	2.1769	2.4920	3.0738	1.0963	1.7617		1.7769
H16	3.3233	2.8867	4.1131	4.1984	4.7459	4.8858	4.4045	2.7928	2.5686	2.1733	3.0775	2.5401	1.0977	1.7696	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.698	N1	C8	H9	111.903
N1	C8	C10	109.552	H2	N1	H3	106.278
H2	N1	C8	110.811	H3	N1	C8	110.258
C4	C8	H9	108.031	C4	C8	C10	111.226
H5	C4	H6	108.051	H5	C4	H7	108.755
H5	C4	C8	110.107	H6	C4	H7	107.791
H6	C4	C8	111.186	H7	C4	C8	110.854
C8	C10	H11	108.146	C8	C10	H12	108.092
C8	C10	C13	113.900	H9	C8	C10	107.441
C10	C13	H14	111.137	C10	C13	H15	111.555
C10	C13	H16	111.178	H11	C10	H12	107.147
H11	C10	C13	109.880	H12	C10	C13	109.443
H14	C13	H15	107.002	H14	C13	H16	107.598
H15	C13	H16	108.174

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

using model chemistry: B1B95/aug-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	-0.021
2	H	-0.078
3	H	-0.072
4	C	0.938
5	H	-0.111
6	H	-0.230
7	H	-0.191
8	C	-0.027
9	H	-0.468
10	C	0.935
11	H	-0.365
12	H	-0.357
13	C	0.669
14	H	-0.216
15	H	-0.213
16	H	-0.194

	x	y	z	Total
	-0.030	0.050	1.189	1.190
CHELPG
AIM
ESP

	x	y	z
x	10.249	-0.077	-0.040
y	-0.077	9.189	-0.011
z	-0.040	-0.011	8.420

<r²>	149.804
(<r²>)^1/2	12.239

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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