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	hartrees
Energy at 0K	-174.333928
Energy at 298.15K	-174.344274
Nuclear repulsion energy	135.645498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3399	0.53
2	A'	3164	3017	60.03
3	A'	3141	2996	52.68
4	A'	3060	2918	5.31
5	A'	2926	2790	106.72
6	A'	1705	1626	39.73
7	A'	1549	1477	8.56
8	A'	1535	1464	6.26
9	A'	1451	1384	13.60
10	A'	1403	1338	38.63
11	A'	1238	1181	10.87
12	A'	1189	1134	10.34
13	A'	1015	968	3.88
14	A'	843	804	0.79
15	A'	608	580	227.55
16	A'	476	454	29.81
17	A'	359	343	0.06
18	A'	262	250	0.15
19	A"	3687	3516	0.09
20	A"	3159	3013	0.48
21	A"	3139	2993	21.00
22	A"	3057	2915	48.37
23	A"	1530	1459	0.17
24	A"	1524	1454	1.89
25	A"	1436	1369	15.01
26	A"	1429	1363	9.73
27	A"	1273	1215	0.61
28	A"	1043	995	0.15
29	A"	993	947	0.18
30	A"	957	913	0.93
31	A"	406	387	7.72
32	A"	265	253	34.24
33	A"	214	204	13.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	0.225	0.000
N2	-0.900	1.056	0.000
H3	1.231	0.824	0.000
C4	0.300	-0.637	1.260
C5	0.300	-0.637	-1.260
H6	-1.049	1.598	-0.841
H7	-1.049	1.598	0.841
H8	-0.596	-1.265	1.274
H9	-0.596	-1.265	-1.274
H10	1.186	-1.277	1.295
H11	1.186	-1.277	-1.295
H12	0.297	-0.017	2.163
H13	0.297	-0.017	-2.163

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4597	1.1076	1.5265	1.5265	2.1000	2.1000	2.1553	2.1553	2.1722	2.1722	2.1763	2.1763
N2	1.4597		2.1438	2.4279	2.4279	1.0110	1.0110	2.6658	2.6658	3.3873	3.3873	2.6949	2.6949
H3	1.1076	2.1438		2.1424	2.1424	2.5503	2.5503	3.0537	3.0537	2.4685	2.4685	2.5015	2.5015
C4	1.5265	2.4279	2.1424		2.5198	3.3505	2.6437	1.0935	2.7602	1.0938	2.7790	1.0955	3.4785
C5	1.5265	2.4279	2.1424	2.5198		2.6437	3.3505	2.7602	1.0935	2.7790	1.0938	3.4785	1.0955
H6	2.1000	1.0110	2.5503	3.3505	2.6437		1.6815	3.5883	2.9308	4.2215	3.6696	3.6660	2.4831
H7	2.1000	1.0110	2.5503	2.6437	3.3505	1.6815		2.9308	3.5883	3.6696	4.2215	2.4831	3.6660
H8	2.1553	2.6658	3.0537	1.0935	2.7602	3.5883	2.9308		2.5490	1.7816	3.1267	1.7731	3.7643
H9	2.1553	2.6658	3.0537	2.7602	1.0935	2.9308	3.5883	2.5490		3.1267	1.7816	3.7643	1.7731
H10	2.1722	3.3873	2.4685	1.0938	2.7790	4.2215	3.6696	1.7816	3.1267		2.5901	1.7697	3.7863
H11	2.1722	3.3873	2.4685	2.7790	1.0938	3.6696	4.2215	3.1267	1.7816	2.5901		3.7863	1.7697
H12	2.1763	2.6949	2.5015	1.0955	3.4785	3.6660	2.4831	1.7731	3.7643	1.7697	3.7863		4.3257
H13	2.1763	2.6949	2.5015	3.4785	1.0955	2.4831	3.6660	3.7643	1.7731	3.7863	1.7697	4.3257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	115.217	C1	N2	H7	115.217
C1	C4	H8	109.587	C1	C4	H10	110.912
C1	C4	H12	111.132	C1	C5	H9	109.587
C1	C5	H11	110.912	C1	C5	H13	111.132
N2	C1	H3	112.522	N2	C1	C4	108.767
N2	C1	C5	108.767	H3	C1	C4	107.782
H3	C1	C5	107.782	C4	C1	C5	111.245
H6	N2	H7	112.529	H8	C4	H10	109.079
H8	C4	H12	108.188	H9	C5	H11	109.079
H9	C5	H13	108.188	H10	C4	H12	107.869
H11	C5	H13	107.869

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

using model chemistry: B1B95/6-31G

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	-0.014
2	N	-0.723
3	H	0.126
4	C	-0.435
5	C	-0.435
6	H	0.289
7	H	0.289
8	H	0.165
9	H	0.165
10	H	0.146
11	H	0.146
12	H	0.141
13	H	0.141

	x	y	z	Total
	0.722	0.949	0.000	1.193
CHELPG
AIM
ESP

	x	y	z
x	5.594	-0.556	0.000
y	-0.556	5.698	0.000
z	0.000	0.000	6.227

<r²>	92.902
(<r²>)^1/2	9.639

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

using model chemistry: B1B95/6-31G

States and conformations

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