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	hartrees
Energy at 0K	-213.522385
Energy at 298.15K	-213.535166
HF Energy	-213.293321
Nuclear repulsion energy	199.622837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3288	3.19
2	A'	3171	3010	47.92
3	A'	3146	2986	77.11
4	A'	3136	2976	4.13
5	A'	3076	2920	2.81
6	A'	3060	2905	24.17
7	A'	1711	1624	28.65
8	A'	1565	1485	6.73
9	A'	1547	1469	2.04
10	A'	1532	1454	0.13
11	A'	1469	1394	3.86
12	A'	1441	1368	9.68
13	A'	1314	1248	17.12
14	A'	1277	1213	34.13
15	A'	1085	1030	14.43
16	A'	978	929	12.81
17	A'	938	890	15.97
18	A'	925	878	115.39
19	A'	757	718	1.38
20	A'	454	431	8.67
21	A'	422	400	0.11
22	A'	341	323	1.22
23	A'	273	259	0.01
24	A"	3554	3373	1.80
25	A"	3165	3005	0.96
26	A"	3141	2982	35.05
27	A"	3134	2975	16.94
28	A"	3070	2914	41.43
29	A"	1555	1476	4.79
30	A"	1536	1458	0.04
31	A"	1527	1450	0.01
32	A"	1446	1373	10.54
33	A"	1387	1317	1.48
34	A"	1158	1099	2.12
35	A"	1035	983	1.17
36	A"	981	931	0.01
37	A"	955	906	0.23
38	A"	456	433	7.36
39	A"	350	332	9.13
40	A"	308	292	31.81
41	A"	287	272	3.25
42	A"	216	205	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.011	0.000
N2	-0.547	1.386	0.000
C3	1.527	-0.020	0.000
C4	-0.547	-0.684	1.255
C5	-0.547	-0.684	-1.255
H6	-0.185	1.884	-0.812
H7	-0.185	1.884	0.812
H8	1.913	-1.045	0.000
H9	1.924	0.488	-0.886
H10	1.924	0.488	0.886
H11	-0.186	-0.185	2.161
H12	-0.186	-0.185	-2.161
H13	-1.639	-0.656	1.265
H14	-0.220	-1.727	1.296
H15	-1.639	-0.656	-1.265
H16	-0.220	-1.727	-1.296

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4758	1.5382	1.5315	1.5315	2.0496	2.0496	2.1943	2.1806	2.1806	2.1768	2.1768	2.1670	2.1779	2.1670	2.1779
N2	1.4758		2.5056	2.4206	2.4206	1.0199	1.0199	3.4582	2.7741	2.7741	2.6955	2.6955	2.6381	3.3877	2.6381	3.3877
C3	1.5382	2.5056		2.5137	2.5137	2.6863	2.6863	1.0952	1.0956	1.0956	2.7624	2.7624	3.4685	2.7652	3.4685	2.7652
C4	1.5315	2.4206	2.5137		2.5099	3.3171	2.6315	2.7850	3.4732	2.7595	1.0959	3.4711	1.0926	1.0940	2.7464	2.7751
C5	1.5315	2.4206	2.5137	2.5099		2.6315	3.3171	2.7850	2.7595	3.4732	3.4711	1.0959	2.7464	2.7751	1.0926	1.0940
H6	2.0496	1.0199	2.6863	3.3171	2.6315		1.6250	3.6933	2.5298	3.0462	3.6224	2.4696	3.5893	4.1821	2.9619	3.6440
H7	2.0496	1.0199	2.6863	2.6315	3.3171	1.6250		3.6933	3.0462	2.5298	2.4696	3.6224	2.9619	3.6440	3.5893	4.1821
H8	2.1943	3.4582	1.0952	2.7850	2.7850	3.6933	3.6933		1.7707	1.7707	3.1327	3.1327	3.7906	2.5871	3.7906	2.5871
H9	2.1806	2.7741	1.0956	3.4732	2.7595	2.5298	3.0462	1.7707		1.7722	3.7665	2.5548	4.3161	3.7766	3.7612	3.1097
H10	2.1806	2.7741	1.0956	2.7595	3.4732	3.0462	2.5298	1.7707	1.7722		2.5548	3.7665	3.7612	3.1097	4.3161	3.7766
H11	2.1768	2.6955	2.7624	1.0959	3.4711	3.6224	2.4696	3.1327	3.7665	2.5548		4.3218	1.7714	1.7690	3.7510	3.7854
H12	2.1768	2.6955	2.7624	3.4711	1.0959	2.4696	3.6224	3.1327	2.5548	3.7665	4.3218		3.7510	3.7854	1.7714	1.7690
H13	2.1670	2.6381	3.4685	1.0926	2.7464	3.5893	2.9619	3.7906	4.3161	3.7612	1.7714	3.7510		1.7788	2.5295	3.1176
H14	2.1779	3.3877	2.7652	1.0940	2.7751	4.1821	3.6440	2.5871	3.7766	3.1097	1.7690	3.7854	1.7788		3.1176	2.5915
H15	2.1670	2.6381	3.4685	2.7464	1.0926	2.9619	3.5893	3.7906	3.7612	4.3161	3.7510	1.7714	2.5295	3.1176		1.7788
H16	2.1779	3.3877	2.7652	2.7751	1.0940	3.6440	4.1821	2.5871	3.1097	3.7766	3.7854	1.7690	3.1176	2.5915	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.047	C1	N2	H7	109.047
C1	C3	H8	111.758	C1	C3	H9	110.646
C1	C3	H10	110.646	C1	C4	H11	110.797
C1	C4	H13	110.217	C1	C4	H14	111.004
C1	C5	H12	110.797	C1	C5	H15	110.217
N2	C1	C3	112.450	N2	C1	C4	107.185
N2	C1	C5	107.185	C3	C1	C4	109.944
C3	C1	C5	109.944	C4	C1	C5	110.054
H6	N2	H7	105.617	H8	C3	H9	107.846
H8	C3	H10	107.846	H9	C3	H10	107.953
H11	C4	H13	108.082	H11	C4	H14	107.769
H12	C5	H15	108.082	H13	C4	H14	108.879

All results from a given calculation for C(CH₃)₃NH₂ (2-Propanamine, 2-methyl-)

using model chemistry: B2PLYP/6-31G*

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	C	0.159
2	N	-0.754
3	C	-0.453
4	C	-0.445
5	C	-0.445
6	H	0.303
7	H	0.303
8	H	0.148
9	H	0.141
10	H	0.141
11	H	0.139
12	H	0.139
13	H	0.166
14	H	0.145
15	H	0.166
16	H	0.145

	x	y	z
x	7.082	0.039	0.000
y	0.039	7.494	0.000
z	0.000	0.000	7.557

<r²>	129.956
(<r²>)^1/2	11.400

All results from a given calculation for C(CH3)3NH2 (2-Propanamine, 2-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C(CH₃)₃NH₂ (2-Propanamine, 2-methyl-)