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	hartrees
Energy at 0K	-174.249577
Energy at 298.15K	-174.259900
HF Energy	-174.249577
Nuclear repulsion energy	130.274859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3341	3.47
2	A'	3061	3019	30.62
3	A'	2978	2937	36.57
4	A'	2962	2921	62.13
5	A'	2951	2910	5.68
6	A'	1623	1601	17.45
7	A'	1474	1453	3.68
8	A'	1458	1438	0.72
9	A'	1445	1425	0.19
10	A'	1371	1352	3.07
11	A'	1357	1339	4.43
12	A'	1283	1266	10.52
13	A'	1120	1105	3.22
14	A'	1071	1056	10.08
15	A'	1022	1008	1.21
16	A'	899	887	130.51
17	A'	831	820	73.98
18	A'	435	429	3.21
19	A'	254	251	3.80
20	A"	3475	3427	1.30
21	A"	3052	3010	46.95
22	A"	3010	2969	47.04
23	A"	2984	2943	0.99
24	A"	1464	1444	6.83
25	A"	1357	1338	0.53
26	A"	1288	1270	0.55
27	A"	1207	1191	0.04
28	A"	1010	996	0.00
29	A"	837	826	1.64
30	A"	729	719	3.54
31	A"	311	307	46.77
32	A"	224	220	4.97
33	A"	131	129	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.304	0.000
C2	0.000	0.752	0.000
C3	-0.055	-0.786	0.000
N4	-1.391	-1.396	0.000
H5	1.443	2.406	0.000
H6	1.989	0.964	0.889
H7	1.989	0.964	-0.889
H8	-0.549	1.130	0.885
H9	-0.549	1.130	-0.885
H10	0.493	-1.169	-0.882
H11	0.493	-1.169	0.882
H12	-1.912	-1.050	-0.814
H13	-1.912	-1.050	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5330	2.5645	3.9053	1.1019	1.1036	1.1036	2.1746	2.1746	2.7877	2.7877	4.1685	4.1685
C2	1.5330		1.5398	2.5597	2.1948	2.1887	2.1887	1.1073	1.1073	2.1706	2.1706	2.7510	2.7510
C3	2.5645	1.5398		1.4682	3.5265	2.8340	2.8340	2.1677	2.1677	1.1066	1.1066	2.0443	2.0443
N4	3.9053	2.5597	1.4682		4.7423	4.2169	4.2169	2.8064	2.8064	2.0922	2.0922	1.0267	1.0267
H5	1.1019	2.1948	3.5265	4.7423		1.7796	1.7796	2.5254	2.5254	3.8025	3.8025	4.8853	4.8853
H6	1.1036	2.1887	2.8340	4.2169	1.7796		1.7780	2.5428	3.1002	3.1501	2.6050	4.7088	4.3906
H7	1.1036	2.1887	2.8340	4.2169	1.7796	1.7780		3.1002	2.5428	2.6050	3.1501	4.3906	4.7088
H8	2.1746	1.1073	2.1677	2.8064	2.5254	2.5428	3.1002		1.7693	3.0806	2.5236	3.0821	2.5726
H9	2.1746	1.1073	2.1677	2.8064	2.5254	3.1002	2.5428	1.7693		2.5236	3.0806	2.5726	3.0821
H10	2.7877	2.1706	1.1066	2.0922	3.8025	3.1501	2.6050	3.0806	2.5236		1.7643	2.4082	2.9449
H11	2.7877	2.1706	1.1066	2.0922	3.8025	2.6050	3.1501	2.5236	3.0806	1.7643		2.9449	2.4082
H12	4.1685	2.7510	2.0443	1.0267	4.8853	4.7088	4.3906	3.0821	2.5726	2.4082	2.9449		1.6283
H13	4.1685	2.7510	2.0443	1.0267	4.8853	4.3906	4.7088	2.5726	3.0821	2.9449	2.4082	1.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.143	C1	C2	H8	109.846
C1	C2	H9	109.846	C2	C1	H5	111.761
C2	C1	H6	111.176	C2	C1	H7	111.176
C2	C3	N4	116.611	C2	C3	H10	109.116
C2	C3	H11	109.116	C3	C2	H8	108.852
C3	C2	H9	108.852	C3	N4	H12	108.756
C3	N4	H13	108.756	N4	C3	H10	107.866
N4	C3	H11	107.866	H5	C1	H6	107.590
H5	C1	H7	107.590	H6	C1	H7	107.336
H8	C2	H9	106.050	H10	C3	H11	105.723
H12	N4	H13	104.936

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

using model chemistry: PBEPBE/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	-0.368
2	C	-0.221
3	C	-0.104
4	N	-0.580
5	H	0.119
6	H	0.121
7	H	0.121
8	H	0.104
9	H	0.104
10	H	0.117
11	H	0.117
12	H	0.235
13	H	0.235

	x	y	z	Total
	-0.217	1.418	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	6.748	0.636	0.000
y	0.636	6.188	0.000
z	0.000	0.000	5.875

<r²>	113.737
(<r²>)^1/2	10.665

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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