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	hartrees
Energy at 0K	-212.402260
Energy at 298.15K	-212.415322
Nuclear repulsion energy	194.760735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3462	0.60
2	A	3728	3393	0.03
3	A	3224	2934	85.23
4	A	3216	2927	49.12
5	A	3208	2919	78.73
6	A	3206	2917	29.10
7	A	3180	2894	8.64
8	A	3156	2872	24.78
9	A	3150	2867	51.41
10	A	3148	2865	27.25
11	A	3064	2789	71.73
12	A	1797	1636	43.78
13	A	1627	1480	6.74
14	A	1617	1471	0.79
15	A	1616	1471	6.31
16	A	1610	1465	2.91
17	A	1600	1456	0.20
18	A	1556	1416	4.73
19	A	1536	1398	8.31
20	A	1532	1394	6.73
21	A	1508	1373	13.64
22	A	1455	1325	4.05
23	A	1406	1280	1.64
24	A	1357	1235	1.80
25	A	1288	1172	2.50
26	A	1263	1150	15.25
27	A	1135	1033	4.94
28	A	1094	996	3.87
29	A	1092	993	2.37
30	A	1059	964	3.54
31	A	997	907	4.99
32	A	940	855	117.23
33	A	867	789	8.91
34	A	825	751	0.52
35	A	514	468	7.10
36	A	484	441	5.11
37	A	401	365	0.69
38	A	309	282	30.87
39	A	278	253	0.02
40	A	248	226	0.27
41	A	240	218	18.00
42	A	115	105	1.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.585	1.374	-0.228
H2	-0.178	1.946	0.063
H3	1.420	1.822	0.084
C4	1.765	-0.731	-0.005
H5	1.908	-0.790	-1.078
H6	2.631	-0.233	0.421
H7	1.733	-1.737	0.396
C8	0.485	0.027	0.322
H9	0.377	0.046	1.409
C10	-0.737	-0.690	-0.251
H11	-0.628	-0.747	-1.329
H12	-0.737	-1.709	0.124
C13	-2.073	-0.038	0.094
H14	-2.898	-0.640	-0.270
H15	-2.171	0.943	-0.355
H16	-2.194	0.069	1.168

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		0.9973	0.9982	2.4232	2.6744	2.6814	3.3742	1.4582	2.1178	2.4504	2.6798	3.3725	3.0268	4.0228	2.7917	3.3724
H2	0.9973		1.6034	3.3085	3.6245	3.5732	4.1628	2.0469	2.3933	2.7125	3.0649	3.6980	2.7438	3.7673	2.2696	2.9677
H3	0.9982	1.6034		2.5776	2.8998	2.4092	3.5866	2.0383	2.4490	3.3278	3.5769	4.1382	3.9578	4.9830	3.7229	4.1609
C4	2.4232	3.3085	2.5776		1.0838	1.0853	1.0837	1.5229	2.1280	2.5142	2.7356	2.6896	3.9014	4.6711	4.2912	4.2059
H5	2.6744	3.6245	2.8998	1.0838		1.7546	1.7605	2.1560	3.0369	2.7722	2.5488	3.0465	4.2170	4.8748	4.4894	4.7541
H6	2.6814	3.5732	2.4092	1.0853	1.7546		1.7514	2.1636	2.4762	3.4639	3.7348	3.6887	4.7191	5.5860	5.0039	4.8915
H7	3.3742	4.1628	3.5866	1.0837	1.7605	1.7514		2.1620	2.4585	2.7594	3.0876	2.4850	4.1789	4.8051	4.7943	4.3908
C8	1.4582	2.0469	2.0383	1.5229	2.1560	2.1636	2.1620		1.0926	1.5276	2.1363	2.1320	2.5690	3.4981	2.8897	2.8098
H9	2.1178	2.3933	2.4490	2.1280	3.0369	2.4762	2.4585	1.0926		2.1299	3.0227	2.4440	2.7820	3.7434	3.2261	2.5826
C10	2.4504	2.7125	3.3278	2.5142	2.7722	3.4639	2.7594	1.5276	2.1299		1.0854	1.0859	1.5262	2.1615	2.1755	2.1706
H11	2.6798	3.0649	3.5769	2.7356	2.5488	3.7348	3.0876	2.1363	3.0227	1.0854		1.7460	2.1482	2.5064	2.4864	3.0580
H12	3.3725	3.6980	4.1382	2.6896	3.0465	3.6887	2.4850	2.1320	2.4440	1.0859	1.7460		2.1396	2.4426	3.0526	2.5246
C13	3.0268	2.7438	3.9578	3.9014	4.2170	4.7191	4.1789	2.5690	2.7820	1.5262	2.1482	2.1396		1.0837	1.0837	1.0857
H14	4.0228	3.7673	4.9830	4.6711	4.8748	5.5860	4.8051	3.4981	3.7434	2.1615	2.5064	2.4426	1.0837		1.7439	1.7505
H15	2.7917	2.2696	3.7229	4.2912	4.4894	5.0039	4.7943	2.8897	3.2261	2.1755	2.4864	3.0526	1.0837	1.7439		1.7564
H16	3.3724	2.9677	4.1609	4.2059	4.7541	4.8915	4.3908	2.8098	2.5826	2.1706	3.0580	2.5246	1.0857	1.7505	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.732	N1	C8	H9	111.438
N1	C8	C10	110.283	H2	N1	H3	106.933
H2	N1	C8	111.562	H3	N1	C8	110.756
C4	C8	H9	107.765	C4	C8	C10	111.013
H5	C4	H6	107.977	H5	C4	H7	108.622
H5	C4	C8	110.474	H6	C4	H7	107.702
H6	C4	C8	110.995	H7	C4	C8	110.960
C8	C10	H11	108.502	C8	C10	H12	108.132
C8	C10	C13	114.542	H9	C8	C10	107.592
C10	C13	H14	110.686	C10	C13	H15	111.814
C10	C13	H16	111.291	H11	C10	H12	107.053
H11	C10	C13	109.531	H12	C10	C13	108.816
H14	C13	H15	107.148	H14	C13	H16	107.589
H15	C13	H16	108.117

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

using model chemistry: HF/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	CHELPG	ESP
1	N	-0.388	-0.939	-0.965
2	H	0.139	0.313	0.325
3	H	0.138	0.328	0.351
4	C	-0.300	-0.402	-0.473
5	H	0.100	0.098	0.127
6	H	0.089	0.101	0.123
7	H	0.091	0.060	0.088
8	C	0.050	0.537	0.469
9	H	0.083	-0.092	-0.061
10	C	-0.157	0.134	0.124
11	H	0.096	-0.013	-0.004
12	H	0.089	-0.040	-0.028
13	C	-0.320	-0.225	-0.247
14	H	0.108	0.051	0.058
15	H	0.092	0.057	0.071
16	H	0.090	0.031	0.041

	x	y	z	Total
	-0.013	0.120	1.196	1.202
CHELPG
AIM
ESP	-0.003	0.137	1.169	1.177

	x	y	z
x	9.041	-0.071	-0.001
y	-0.071	8.053	0.018
z	-0.001	0.018	7.237

<r²>	150.506
(<r²>)^1/2	12.268

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

using model chemistry: HF/cc-pVTZ

States and conformations

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