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	hartrees
Energy at 0K	-174.425060
Energy at 298.15K	-174.435537
Nuclear repulsion energy	135.542264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3330	2.92
2	A'	3145	3009	55.44
3	A'	3125	2989	49.18
4	A'	3054	2922	4.10
5	A'	2935	2808	89.65
6	A'	1697	1624	33.92
7	A'	1535	1469	5.10
8	A'	1520	1455	4.85
9	A'	1438	1375	16.23
10	A'	1395	1335	19.84
11	A'	1219	1166	5.92
12	A'	1176	1125	23.02
13	A'	1012	968	5.31
14	A'	882	844	131.74
15	A'	833	797	2.24
16	A'	474	453	12.06
17	A'	361	345	0.14
18	A'	265	253	0.24
19	A"	3571	3416	0.88
20	A"	3140	3004	0.23
21	A"	3122	2987	20.27
22	A"	3049	2917	44.93
23	A"	1515	1449	0.17
24	A"	1510	1445	0.39
25	A"	1437	1375	17.93
26	A"	1403	1342	0.00
27	A"	1282	1226	0.03
28	A"	1050	1005	1.28
29	A"	971	929	0.48
30	A"	937	897	0.45
31	A"	404	386	7.45
32	A"	305	292	42.01
33	A"	219	209	5.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.364	0.000
N2	-1.391	-0.096	0.000
H3	0.082	1.469	0.000
C4	0.687	-0.152	1.261
C5	0.687	-0.152	-1.261
H6	-1.876	0.278	-0.814
H7	-1.876	0.278	0.814
H8	0.647	-1.247	1.290
H9	0.647	-1.247	-1.290
H10	1.736	0.164	1.295
H11	1.736	0.164	-1.295
H12	0.195	0.228	2.165
H13	0.195	0.228	-2.165

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4653	1.1079	1.5260	1.5260	2.0465	2.0465	2.1633	2.1633	2.1750	2.1750	2.1781	2.1781
N2	1.4653		2.1494	2.4315	2.4315	1.0184	1.0184	2.6727	2.6727	3.3945	3.3945	2.7036	2.7036
H3	1.1079	2.1494		2.1414	2.1414	2.4315	2.4315	3.0598	3.0598	2.4736	2.4736	2.4981	2.4981
C4	1.5260	2.4315	2.1414		2.5214	3.3253	2.6372	1.0958	2.7761	1.0958	2.7802	1.0975	3.4817
C5	1.5260	2.4315	2.1414	2.5214		2.6372	3.3253	2.7761	1.0958	2.7802	1.0958	3.4817	1.0975
H6	2.0465	1.0184	2.4315	3.3253	2.6372		1.6273	3.6219	2.9865	4.1838	3.6456	3.6283	2.4736
H7	2.0465	1.0184	2.4315	2.6372	3.3253	1.6273		2.9865	3.6219	3.6456	4.1838	2.4736	3.6283
H8	2.1633	2.6727	3.0598	1.0958	2.7761	3.6219	2.9865		2.5803	1.7817	3.1394	1.7735	3.7839
H9	2.1633	2.6727	3.0598	2.7761	1.0958	2.9865	3.6219	2.5803		3.1394	1.7817	3.7839	1.7735
H10	2.1750	3.3945	2.4736	1.0958	2.7802	4.1838	3.6456	1.7817	3.1394		2.5894	1.7706	3.7878
H11	2.1750	3.3945	2.4736	2.7802	1.0958	3.6456	4.1838	3.1394	1.7817	2.5894		3.7878	1.7706
H12	2.1781	2.7036	2.4981	1.0975	3.4817	3.6283	2.4736	1.7735	3.7839	1.7706	3.7878		4.3300
H13	2.1781	2.7036	2.4981	3.4817	1.0975	2.4736	3.6283	3.7839	1.7735	3.7878	1.7706	4.3300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.651	C1	N2	H7	109.651
C1	C4	H8	110.120	C1	C4	H10	111.049
C1	C4	H12	111.191	C1	C5	H9	110.120
C1	C5	H11	111.049	C1	C5	H13	111.191
N2	C1	H3	112.551	N2	C1	C4	108.731
N2	C1	C5	108.731	H3	C1	C4	107.725
H3	C1	C5	107.725	C4	C1	C5	111.407
H6	N2	H7	106.050	H8	C4	H10	108.781
H8	C4	H12	107.922	H9	C5	H11	108.781
H9	C5	H13	107.922	H10	C4	H12	107.671
H11	C5	H13	107.671

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.007	0.566
2	N	-0.741	-0.974
3	H	0.131	-0.066
4	C	-0.498	-0.482
5	C	-0.498	-0.482
6	H	0.308	0.352
7	H	0.308	0.352
8	H	0.179	0.141
9	H	0.179	0.141
10	H	0.162	0.109
11	H	0.162	0.109
12	H	0.157	0.118
13	H	0.157	0.118

	x	y	z	Total
	-0.151	1.363	0.000	1.372
CHELPG
AIM
ESP	-0.127	1.364	0.000	1.369

<r²>	92.977
(<r²>)^1/2	9.642

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

using model chemistry: B3PW91/6-31G*

States and conformations

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