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	hartrees
Energy at 0K	-174.460113
Energy at 298.15K	-174.470558
HF Energy	-174.460113
Nuclear repulsion energy	131.545058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3352	0.35
2	A'	3125	2984	24.31
3	A'	3049	2912	68.63
4	A'	3045	2908	8.31
5	A'	3032	2896	7.10
6	A'	1657	1582	23.90
7	A'	1513	1445	6.57
8	A'	1500	1432	0.88
9	A'	1488	1421	0.02
10	A'	1410	1347	3.92
11	A'	1399	1336	5.96
12	A'	1322	1263	6.23
13	A'	1150	1099	3.51
14	A'	1115	1065	18.87
15	A'	1055	1008	0.22
16	A'	921	879	99.14
17	A'	852	813	97.79
18	A'	452	431	2.73
19	A'	267	255	3.71
20	A"	3593	3432	1.53
21	A"	3116	2976	46.17
22	A"	3091	2952	25.79
23	A"	3063	2926	1.08
24	A"	1503	1435	7.47
25	A"	1386	1324	0.21
26	A"	1321	1262	0.52
27	A"	1243	1187	0.01
28	A"	1034	987	0.04
29	A"	860	821	1.10
30	A"	744	710	2.19
31	A"	299	286	41.85
32	A"	225	215	2.80
33	A"	135	129	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.427	1.274	0.000
C2	0.000	0.745	0.000
C3	0.052	-0.777	0.000
N4	1.389	-1.362	0.000
H5	-1.448	2.363	0.000
H6	-1.970	0.929	0.881
H7	-1.970	0.929	-0.881
H8	0.537	1.118	0.877
H9	0.537	1.118	-0.877
H10	-0.483	-1.156	0.874
H11	-0.483	-1.156	-0.874
H12	1.904	-1.033	-0.809
H13	1.904	-1.033	0.809

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5216	2.5285	3.8575	1.0892	1.0911	1.0911	2.1564	2.1564	2.7493	2.7493	4.1320	4.1320
C2	1.5216		1.5232	2.5244	2.1712	2.1659	2.1659	1.0937	1.0937	2.1477	2.1477	2.7284	2.7284
C3	2.5285	1.5232		1.4598	3.4799	2.7880	2.7880	2.1438	2.1438	1.0928	1.0928	2.0375	2.0375
N4	3.8575	2.5244	1.4598		4.6829	4.1605	4.1605	2.7655	2.7655	2.0768	2.0768	1.0140	1.0140
H5	1.0892	2.1712	3.4799	4.6829		1.7624	1.7624	2.5020	2.5020	3.7520	3.7520	4.8403	4.8403
H6	1.0911	2.1659	2.7880	4.1605	1.7624		1.7612	2.5147	3.0679	2.5603	3.1039	4.6600	4.3434
H7	1.0911	2.1659	2.7880	4.1605	1.7624	1.7612		3.0679	2.5147	3.1039	2.5603	4.3434	4.6600
H8	2.1564	1.0937	2.1438	2.7655	2.5020	2.5147	3.0679		1.7536	2.4925	3.0461	3.0561	2.5499
H9	2.1564	1.0937	2.1438	2.7655	2.5020	3.0679	2.5147	1.7536		3.0461	2.4925	2.5499	3.0561
H10	2.7493	2.1477	1.0928	2.0768	3.7520	2.5603	3.1039	2.4925	3.0461		1.7483	2.9238	2.3916
H11	2.7493	2.1477	1.0928	2.0768	3.7520	3.1039	2.5603	3.0461	2.4925	1.7483		2.3916	2.9238
H12	4.1320	2.7284	2.0375	1.0140	4.8403	4.6600	4.3434	3.0561	2.5499	2.9238	2.3916		1.6181
H13	4.1320	2.7284	2.0375	1.0140	4.8403	4.3434	4.6600	2.5499	3.0561	2.3916	2.9238	1.6181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.282	C1	C2	H8	110.002
C1	C2	H9	110.002	C2	C1	H5	111.463
C2	C1	H6	110.920	C2	C1	H7	110.920
C2	C3	N4	115.592	C2	C3	H10	109.259
C2	C3	H11	109.259	C3	C2	H8	108.903
C3	C2	H9	108.903	C3	N4	H12	109.580
C3	N4	H13	109.580	N4	C3	H10	108.036
N4	C3	H11	108.036	H5	C1	H6	107.874
H5	C1	H7	107.874	H6	C1	H7	107.629
H8	C2	H9	106.574	H10	C3	H11	106.252
H12	N4	H13	105.853

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: M06-2X/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
1	C	-0.355
2	C	-0.224
3	C	-0.149
4	N	-0.417
5	H	0.115
6	H	0.110
7	H	0.110
8	H	0.112
9	H	0.112
10	H	0.123
11	H	0.123
12	H	0.169
13	H	0.169

	x	y	z	Total
	0.138	1.347	0.000	1.354
CHELPG
AIM
ESP

	x	y	z
x	7.347	0.639	0.000
y	0.639	6.913	0.000
z	0.000	0.000	6.243

<r²>	112.052
(<r²>)^1/2	10.585

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)