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	hartrees
Energy at 0K	-213.540602
Energy at 298.15K	-213.553122
Nuclear repulsion energy	193.197218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3428	2.22
2	A	3388	3352	7.09
3	A	3047	3015	41.44
4	A	3036	3004	42.78
5	A	3028	2997	64.11
6	A	3028	2996	22.30
7	A	2995	2964	9.67
8	A	2963	2932	37.69
9	A	2959	2929	42.67
10	A	2956	2925	16.03
11	A	2828	2799	88.18
12	A	1663	1646	47.30
13	A	1481	1466	11.04
14	A	1469	1454	5.44
15	A	1466	1451	5.96
16	A	1458	1443	5.76
17	A	1436	1421	1.72
18	A	1380	1366	7.60
19	A	1368	1353	8.07
20	A	1365	1351	9.69
21	A	1342	1328	11.24
22	A	1295	1282	1.93
23	A	1271	1258	1.31
24	A	1232	1219	0.22
25	A	1165	1153	1.48
26	A	1127	1115	9.98
27	A	1045	1035	0.84
28	A	1010	999	2.62
29	A	993	983	6.77
30	A	957	947	2.71
31	A	930	921	20.22
32	A	853	844	108.76
33	A	796	788	2.43
34	A	748	740	2.39
35	A	466	461	7.23
36	A	443	438	6.27
37	A	364	360	0.87
38	A	292	289	38.65
39	A	248	246	1.13
40	A	224	221	3.80
41	A	213	211	15.37
42	A	99	98	2.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.559	1.383	-0.240
H2	-0.223	1.940	0.114
H3	1.406	1.845	0.104
C4	1.784	-0.714	-0.013
H5	1.926	-0.739	-1.105
H6	2.662	-0.215	0.431
H7	1.765	-1.749	0.364
C8	0.490	0.025	0.332
H9	0.386	0.037	1.443
C10	-0.734	-0.710	-0.236
H11	-0.608	-0.786	-1.331
H12	-0.732	-1.741	0.160
C13	-2.074	-0.043	0.085
H14	-2.919	-0.654	-0.269
H15	-2.167	0.940	-0.405
H16	-2.206	0.102	1.170

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0241	1.0246	2.4387	2.6680	2.7246	3.4092	1.4751	2.1619	2.4598	2.6937	3.4035	3.0121	4.0307	2.7667	3.3583
H2	1.0241		1.6323	3.3302	3.6450	3.6151	4.1980	2.0558	2.4003	2.7217	3.1097	3.7168	2.7131	3.7610	2.2467	2.9034
H3	1.0246	1.6323		2.5897	2.9001	2.4349	3.6211	2.0508	2.4707	3.3503	3.6112	4.1757	3.9598	5.0093	3.7210	4.1507
C4	2.4387	3.3302	2.5897		1.1015	1.1030	1.1010	1.5289	2.1529	2.5270	2.7318	2.7222	3.9168	4.7096	4.3005	4.2407
H5	2.6680	3.6450	2.9001	1.1015		1.7814	1.7891	2.1703	3.0764	2.7982	2.5448	3.1091	4.2310	4.9172	4.4792	4.7917
H6	2.7246	3.6151	2.4349	1.1030	1.7814		1.7777	2.1867	2.5028	3.4953	3.7577	3.7303	4.7514	5.6411	5.0344	4.9338
H7	3.4092	4.1980	3.6211	1.1010	1.7891	1.7777		2.1841	2.5006	2.7713	3.0704	2.5046	4.2099	4.8510	4.8244	4.4545
C8	1.4751	2.0558	2.0508	1.5289	2.1703	2.1867	2.1841		1.1158	1.5364	2.1516	2.1543	2.5772	3.5276	2.9052	2.8248
H9	2.1619	2.4003	2.4707	2.1529	3.0764	2.5028	2.5006	1.1158		2.1523	3.0596	2.4614	2.8118	3.7860	3.2784	2.6077
C10	2.4598	2.7217	3.3503	2.5270	2.7982	3.4953	2.7713	1.5364	2.1523		1.1044	1.1046	1.5312	2.1861	2.1919	2.1923
H11	2.6937	3.1097	3.6112	2.7318	2.5448	3.7577	3.0704	2.1516	3.0596	1.1044		1.7744	2.1690	2.5462	2.5034	3.0982
H12	3.4035	3.7168	4.1757	2.7222	3.1091	3.7303	2.5046	2.1543	2.4614	1.1046	1.7744		2.1659	2.4797	3.0928	2.5675
C13	3.0121	2.7131	3.9598	3.9168	4.2310	4.7514	4.2099	2.5772	2.8118	1.5312	2.1690	2.1659		1.1009	1.1018	1.1035
H14	4.0307	3.7610	5.0093	4.7096	4.9172	5.6411	4.8510	3.5276	3.7860	2.1861	2.5462	2.4797	1.1009		1.7677	1.7754
H15	2.7667	2.2467	3.7210	4.3005	4.4792	5.0344	4.8244	2.9052	3.2784	2.1919	2.5034	3.0928	1.1018	1.7677		1.7845
H16	3.3583	2.9034	4.1507	4.2407	4.7917	4.9338	4.4545	2.8248	2.6077	2.1923	3.0982	2.5675	1.1035	1.7754	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.532	N1	C8	H9	112.368
N1	C8	C10	109.508	H2	N1	H3	105.643
H2	N1	C8	109.360	H3	N1	C8	108.913
C4	C8	H9	107.969	C4	C8	C10	111.055
H5	C4	H6	107.812	H5	C4	H7	108.643
H5	C4	C8	110.131	H6	C4	H7	107.528
H6	C4	C8	111.348	H7	C4	C8	111.256
C8	C10	H11	108.007	C8	C10	H12	108.206
C8	C10	C13	114.306	H9	C8	C10	107.420
C10	C13	H14	111.257	C10	C13	H15	111.668
C10	C13	H16	111.599	H11	C10	H12	106.891
H11	C10	C13	109.706	H12	C10	C13	109.454
H14	C13	H15	106.741	H14	C13	H16	107.293
H15	C13	H16	108.039

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

using model chemistry: PBEPBE/6-311G*

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	-0.723
2	H	0.316
3	H	0.310
4	C	-0.628
5	H	0.221
6	H	0.205
7	H	0.212
8	C	-0.110
9	H	0.179
10	C	-0.379
11	H	0.212
12	H	0.202
13	C	-0.665
14	H	0.221
15	H	0.217
16	H	0.209

	x	y	z	Total
	0.025	0.243	1.280	1.303
CHELPG
AIM
ESP

	x	y	z
x	9.575	-0.043	0.024
y	-0.043	8.436	0.037
z	0.024	0.037	7.487

<r²>	151.967
(<r²>)^1/2	12.328

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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