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	hartrees
Energy at 0K	-174.562621
Energy at 298.15K	-174.573070
Nuclear repulsion energy	135.585662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3365	1.19
2	A'	3098	2995	59.48
3	A'	3081	2979	52.00
4	A'	3025	2924	4.71
5	A'	2918	2821	74.63
6	A'	1656	1600	29.87
7	A'	1510	1459	6.26
8	A'	1496	1446	5.54
9	A'	1418	1371	12.17
10	A'	1376	1331	18.94
11	A'	1203	1163	6.01
12	A'	1158	1120	15.95
13	A'	990	957	4.77
14	A'	847	818	120.78
15	A'	815	788	5.92
16	A'	476	460	10.56
17	A'	362	350	0.17
18	A'	257	248	0.23
19	A"	3558	3439	0.06
20	A"	3092	2989	0.02
21	A"	3079	2976	20.44
22	A"	3020	2919	44.68
23	A"	1491	1441	0.18
24	A"	1487	1438	0.52
25	A"	1411	1364	16.37
26	A"	1393	1347	0.21
27	A"	1267	1225	0.21
28	A"	1031	997	1.33
29	A"	962	930	0.08
30	A"	933	902	0.17
31	A"	404	390	6.29
32	A"	283	273	30.54
33	A"	212	205	4.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.362	0.000
N2	-1.393	-0.105	0.000
H3	0.067	1.461	0.000
C4	0.690	-0.146	1.263
C5	0.690	-0.146	-1.263
H6	-1.885	0.248	-0.813
H7	-1.885	0.248	0.813
H8	0.666	-1.236	1.294
H9	0.666	-1.236	-1.294
H10	1.730	0.183	1.299
H11	1.730	0.183	-1.299
H12	0.192	0.228	2.160
H13	0.192	0.228	-2.160

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4696	1.1010	1.5259	1.5259	2.0563	2.0563	2.1614	2.1614	2.1706	2.1706	2.1725	2.1725
N2	1.4696		2.1413	2.4366	2.4366	1.0136	1.0136	2.6821	2.6821	3.3947	3.3947	2.7000	2.7000
H3	1.1010	2.1413		2.1365	2.1365	2.4380	2.4380	3.0509	3.0509	2.4671	2.4671	2.4901	2.4901
C4	1.5259	2.4366	2.1365		2.5250	3.3310	2.6440	1.0911	2.7791	1.0909	2.7836	1.0923	3.4786
C5	1.5259	2.4366	2.1365	2.5250		2.6440	3.3310	2.7791	1.0911	2.7836	1.0909	3.4786	1.0923
H6	2.0563	1.0136	2.4380	3.3310	2.6440		1.6256	3.6261	2.9905	4.1872	3.6483	3.6268	2.4761
H7	2.0563	1.0136	2.4380	2.6440	3.3310	1.6256		2.9905	3.6261	3.6483	4.1872	2.4761	3.6268
H8	2.1614	2.6821	3.0509	1.0911	2.7791	3.6261	2.9905		2.5873	1.7734	3.1409	1.7661	3.7809
H9	2.1614	2.6821	3.0509	2.7791	1.0911	2.9905	3.6261	2.5873		3.1409	1.7734	3.7809	1.7661
H10	2.1706	3.3947	2.4671	1.0909	2.7836	4.1872	3.6483	1.7734	3.1409		2.5974	1.7630	3.7853
H11	2.1706	3.3947	2.4671	2.7836	1.0909	3.6483	4.1872	3.1409	1.7734	2.5974		3.7853	1.7630
H12	2.1725	2.7000	2.4901	1.0923	3.4786	3.6268	2.4761	1.7661	3.7809	1.7630	3.7853		4.3197
H13	2.1725	2.7000	2.4901	3.4786	1.0923	2.4761	3.6268	3.7809	1.7661	3.7853	1.7630	4.3197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.461	C1	N2	H7	110.461
C1	C4	H8	110.255	C1	C4	H10	110.997
C1	C4	H12	111.072	C1	C5	H9	110.255
C1	C5	H11	110.997	C1	C5	H13	111.072
N2	C1	H3	112.018	N2	C1	C4	108.848
N2	C1	C5	108.848	H3	C1	C4	107.744
H3	C1	C5	107.744	C4	C1	C5	111.665
H6	N2	H7	106.632	H8	C4	H10	108.731
H8	C4	H12	107.973	H9	C5	H11	108.731
H9	C5	H13	107.973	H10	C4	H12	107.709
H11	C5	H13	107.709

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

using model chemistry: B3LYP/cc-pVTZ

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	0.055	0.586
2	N	-0.324	-0.916
3	H	0.066	-0.087
4	C	-0.281	-0.404
5	C	-0.281	-0.404
6	H	0.120	0.321
7	H	0.120	0.321
8	H	0.094	0.112
9	H	0.094	0.112
10	H	0.085	0.084
11	H	0.085	0.084
12	H	0.084	0.096
13	H	0.084	0.096

	x	y	z	Total
	-0.132	1.228	0.000	1.235
CHELPG
AIM
ESP	-0.093	1.226	0.000	1.230

	x	y	z
x	7.316	-0.074	0.000
y	-0.074	6.305	0.000
z	0.000	0.000	7.459

<r²>	93.592
(<r²>)^1/2	9.674

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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