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	hartrees
Energy at 0K	-174.456798
Energy at 298.15K	-174.467289
HF Energy	-174.456798
Nuclear repulsion energy	135.577719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3381	0.59
2	A'	3144	2994	57.71
3	A'	3128	2979	49.98
4	A'	3051	2905	6.96
5	A'	2971	2829	79.43
6	A'	1673	1594	50.94
7	A'	1522	1450	11.09
8	A'	1500	1428	4.30
9	A'	1428	1360	22.71
10	A'	1388	1322	24.55
11	A'	1219	1161	9.89
12	A'	1178	1122	13.81
13	A'	1007	959	3.63
14	A'	841	801	119.93
15	A'	835	795	27.10
16	A'	489	466	12.79
17	A'	378	360	0.13
18	A'	266	254	0.47
19	A"	3645	3471	0.72
20	A"	3140	2990	0.01
21	A"	3125	2976	21.52
22	A"	3047	2902	49.52
23	A"	1498	1427	0.10
24	A"	1492	1420	0.79
25	A"	1436	1368	22.82
26	A"	1393	1326	0.23
27	A"	1273	1213	0.12
28	A"	1047	997	1.04
29	A"	975	928	0.21
30	A"	941	896	0.35
31	A"	419	399	6.19
32	A"	286	272	40.07
33	A"	204	194	7.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.218	0.000
N2	-0.907	1.062	0.000
H3	1.219	0.818	0.000
C4	0.292	-0.644	1.260
C5	0.292	-0.644	-1.260
H6	-0.936	1.661	-0.819
H7	-0.936	1.661	0.819
H8	-0.604	-1.272	1.284
H9	-0.604	-1.272	-1.284
H10	1.177	-1.288	1.291
H11	1.177	-1.288	-1.291
H12	0.298	-0.023	2.164
H13	0.298	-0.023	-2.164

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4662	1.1039	1.5268	1.5268	2.0646	2.0646	2.1619	2.1619	2.1717	2.1717	2.1770	2.1770
N2	1.4662		2.1400	2.4364	2.4364	1.0155	1.0155	2.6815	2.6815	3.3955	3.3955	2.7038	2.7038
H3	1.1039	2.1400		2.1408	2.1408	2.4553	2.4553	3.0563	3.0563	2.4700	2.4700	2.4972	2.4972
C4	1.5268	2.4364	2.1408		2.5205	3.3386	2.6486	1.0949	2.7701	1.0946	2.7756	1.0960	3.4796
C5	1.5268	2.4364	2.1408	2.5205		2.6486	3.3386	2.7701	1.0949	2.7756	1.0946	3.4796	1.0960
H6	2.0646	1.0155	2.4553	3.3386	2.6486		1.6390	3.6251	2.9885	4.1968	3.6583	3.6412	2.4832
H7	2.0646	1.0155	2.4553	2.6486	3.3386	1.6390		2.9885	3.6251	3.6583	4.1968	2.4832	3.6412
H8	2.1619	2.6815	3.0563	1.0949	2.7701	3.6251	2.9885		2.5688	1.7807	3.1307	1.7741	3.7766
H9	2.1619	2.6815	3.0563	2.7701	1.0949	2.9885	3.6251	2.5688		3.1307	1.7807	3.7766	1.7741
H10	2.1717	3.3955	2.4700	1.0946	2.7756	4.1968	3.6583	1.7807	3.1307		2.5811	1.7703	3.7819
H11	2.1717	3.3955	2.4700	2.7756	1.0946	3.6583	4.1968	3.1307	1.7807	2.5811		3.7819	1.7703
H12	2.1770	2.7038	2.4972	1.0960	3.4796	3.6412	2.4832	1.7741	3.7766	1.7703	3.7819		4.3271
H13	2.1770	2.7038	2.4972	3.4796	1.0960	2.4832	3.6412	3.7766	1.7741	3.7819	1.7703	4.3271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.292	C1	N2	H7	111.292
C1	C4	H8	110.011	C1	C4	H10	110.803
C1	C4	H12	111.139	C1	C5	H9	110.011
C1	C5	H11	110.803	C1	C5	H13	111.139
N2	C1	H3	111.969	N2	C1	C4	108.964
N2	C1	C5	108.964	H3	C1	C4	107.847
H3	C1	C5	107.847	C4	C1	C5	111.267
H6	N2	H7	107.606	H8	C4	H10	108.835
H8	C4	H12	108.139	H9	C5	H11	108.835
H9	C5	H13	108.139	H10	C4	H12	107.827
H11	C5	H13	107.827

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)

using model chemistry: wB97X-D/6-31+G**

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	0.062
2	N	-0.628
3	H	0.125
4	C	-0.534
5	C	-0.534
6	H	0.286
7	H	0.286
8	H	0.172
9	H	0.172
10	H	0.152
11	H	0.152
12	H	0.145
13	H	0.145

	x	y	z	Total
	1.098	0.862	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	6.667	-0.279	0.000
y	-0.279	6.744	0.000
z	0.000	0.000	7.053

<r²>	93.451
(<r²>)^1/2	9.667

All results from a given calculation for CH3CH(NH2)CH3 (2-Propanamine)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)