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	hartrees
Energy at 0K	-174.406098
Energy at 298.15K	-174.416504
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3377	0.98
2	A'	3154	3021	53.37
3	A'	3139	3007	45.12
4	A'	3060	2931	6.82
5	A'	2977	2851	69.87
6	A'	1640	1571	34.39
7	A'	1483	1420	5.56
8	A'	1469	1407	6.59
9	A'	1394	1335	20.69
10	A'	1358	1301	17.16
11	A'	1201	1150	9.18
12	A'	1154	1106	12.25
13	A'	997	955	2.99
14	A'	842	806	49.31
15	A'	831	796	64.18
16	A'	463	443	10.19
17	A'	355	340	0.13
18	A'	255	245	0.27
19	A"	3612	3460	0.30
20	A"	3149	3017	0.13
21	A"	3137	3005	20.79
22	A"	3056	2928	40.88
23	A"	1466	1404	0.00
24	A"	1459	1398	0.27
25	A"	1409	1350	17.39
26	A"	1361	1304	0.51
27	A"	1257	1204	0.05
28	A"	1049	1005	0.73
29	A"	957	917	0.57
30	A"	916	878	0.27
31	A"	400	383	6.72
32	A"	279	267	28.41
33	A"	205	196	6.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.215	0.000
N2	-0.909	1.051	0.000
H3	1.216	0.821	0.000
C4	0.292	-0.638	1.256
C5	0.292	-0.638	-1.256
H6	-0.921	1.657	-0.813
H7	-0.921	1.657	0.813
H8	-0.604	-1.270	1.282
H9	-0.604	-1.270	-1.282
H10	1.179	-1.280	1.292
H11	1.179	-1.280	-1.292
H12	0.293	-0.014	2.158
H13	0.293	-0.014	-2.158

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4622	1.1052	1.5186	1.5186	2.0519	2.0519	2.1564	2.1564	2.1663	2.1663	2.1701	2.1701
N2	1.4622		2.1375	2.4226	2.4226	1.0145	1.0145	2.6682	2.6682	3.3849	3.3849	2.6894	2.6894
H3	1.1052	2.1375		2.1355	2.1355	2.4351	2.4351	3.0537	3.0537	2.4665	2.4665	2.4912	2.4912
C4	1.5186	2.4226	2.1355		2.5122	3.3196	2.6332	1.0961	2.7643	1.0955	2.7737	1.0968	3.4707
C5	1.5186	2.4226	2.1355	2.5122		2.6332	3.3196	2.7643	1.0961	2.7737	1.0955	3.4707	1.0968
H6	2.0519	1.0145	2.4351	3.3196	2.6332		1.6262	3.6133	2.9811	4.1794	3.6420	3.6184	2.4645
H7	2.0519	1.0145	2.4351	2.6332	3.3196	1.6262		2.9811	3.6133	3.6420	4.1794	2.4645	3.6184
H8	2.1564	2.6682	3.0537	1.0961	2.7643	3.6133	2.9811		2.5634	1.7823	3.1308	1.7746	3.7700
H9	2.1564	2.6682	3.0537	2.7643	1.0961	2.9811	3.6133	2.5634		3.1308	1.7823	3.7700	1.7746
H10	2.1663	3.3849	2.4665	1.0955	2.7737	4.1794	3.6420	1.7823	3.1308		2.5846	1.7713	3.7805
H11	2.1663	3.3849	2.4665	2.7737	1.0955	3.6420	4.1794	3.1308	1.7823	2.5846		3.7805	1.7713
H12	2.1701	2.6894	2.4912	1.0968	3.4707	3.6184	2.4645	1.7746	3.7700	1.7713	3.7805		4.3160
H13	2.1701	2.6894	2.4912	3.4707	1.0968	2.4645	3.6184	3.7700	1.7746	3.7805	1.7713	4.3160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.583	C1	N2	H7	110.583
C1	C4	H8	110.077	C1	C4	H10	110.893
C1	C4	H12	111.123	C1	C5	H9	110.077
C1	C5	H11	110.893	C1	C5	H13	111.123
N2	C1	H3	111.975	N2	C1	C4	108.719
N2	C1	C5	108.719	H3	C1	C4	107.919
H3	C1	C5	107.919	C4	C1	C5	111.621
H6	N2	H7	106.538	H8	C4	H10	108.823
H8	C4	H12	108.047	H9	C5	H11	108.823
H9	C5	H13	108.047	H10	C4	H12	107.786
H11	C5	H13	107.786

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.176
2	N	-0.005
3	H	-0.373
4	C	0.895
5	C	0.895
6	H	-0.086
7	H	-0.086
8	H	-0.115
9	H	-0.115
10	H	-0.178
11	H	-0.178
12	H	-0.238
13	H	-0.238

	x	y	z	Total
	1.002	0.784	0.000	1.272
CHELPG
AIM
ESP

	x	y	z
x	7.234	-0.389	0.000
y	-0.389	7.482	0.000
z	0.000	0.000	7.814

<r²>	93.028
(<r²>)^1/2	9.645

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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