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	hartrees
Energy at 0K	-174.384363
Energy at 298.15K	-174.394832
HF Energy	-174.384363
Nuclear repulsion energy	131.206285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3306	0.52
2	A'	3155	2988	28.08
3	A'	3076	2913	63.04
4	A'	3072	2909	13.49
5	A'	3056	2894	12.63
6	A'	1704	1614	25.39
7	A'	1539	1458	4.64
8	A'	1524	1443	0.69
9	A'	1513	1433	0.25
10	A'	1438	1362	2.28
11	A'	1421	1345	7.33
12	A'	1336	1265	10.23
13	A'	1167	1105	4.94
14	A'	1126	1066	17.74
15	A'	1067	1010	1.35
16	A'	947	897	160.13
17	A'	877	831	55.60
18	A'	454	430	3.08
19	A'	271	256	3.91
20	A"	3578	3389	0.01
21	A"	3149	2982	49.03
22	A"	3122	2957	35.29
23	A"	3093	2929	3.64
24	A"	1531	1450	7.50
25	A"	1405	1331	0.54
26	A"	1335	1264	0.49
27	A"	1255	1188	0.00
28	A"	1044	989	0.11
29	A"	866	820	1.72
30	A"	745	705	1.89
31	A"	331	313	56.16
32	A"	225	213	2.46
33	A"	134	127	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.432	1.278	0.000
C2	0.000	0.750	0.000
C3	-0.056	-0.779	0.000
N4	-1.392	-1.369	0.000
H5	1.460	2.371	0.000
H6	1.977	0.929	0.884
H7	1.977	0.929	-0.884
H8	-0.539	1.127	0.880
H9	-0.539	1.127	-0.880
H10	0.481	-1.161	-0.877
H11	0.481	-1.161	0.877
H12	-1.907	-1.036	-0.812
H13	-1.907	-1.036	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5265	2.5388	3.8709	1.0934	1.0953	1.0953	2.1640	2.1640	2.7613	2.7613	4.1434	4.1434
C2	1.5265		1.5299	2.5355	2.1817	2.1729	2.1729	1.0984	1.0984	2.1574	2.1574	2.7364	2.7364
C3	2.5388	1.5299		1.4606	3.4958	2.7982	2.7982	2.1538	2.1538	1.0973	1.0973	2.0382	2.0382
N4	3.8709	2.5355	1.4606		4.7036	4.1726	4.1726	2.7805	2.7805	2.0786	2.0786	1.0184	1.0184
H5	1.0934	2.1817	3.4958	4.7036		1.7687	1.7687	2.5137	2.5137	3.7691	3.7691	4.8587	4.8587
H6	1.0953	2.1729	2.7982	4.1726	1.7687		1.7675	2.5237	3.0788	3.1155	2.5703	4.6717	4.3535
H7	1.0953	2.1729	2.7982	4.1726	1.7687	1.7675		3.0788	2.5237	2.5703	3.1155	4.3535	4.6717
H8	2.1640	1.0984	2.1538	2.7805	2.5137	2.5237	3.0788		1.7596	3.0599	2.5053	3.0681	2.5600
H9	2.1640	1.0984	2.1538	2.7805	2.5137	3.0788	2.5237	1.7596		2.5053	3.0599	2.5600	3.0681
H10	2.7613	2.1574	1.0973	2.0786	3.7691	3.1155	2.5703	3.0599	2.5053		1.7540	2.3928	2.9284
H11	2.7613	2.1574	1.0973	2.0786	3.7691	2.5703	3.1155	2.5053	3.0599	1.7540		2.9284	2.3928
H12	4.1434	2.7364	2.0382	1.0184	4.8587	4.6717	4.3535	3.0681	2.5600	2.3928	2.9284		1.6250
H13	4.1434	2.7364	2.0382	1.0184	4.8587	4.3535	4.6717	2.5600	3.0681	2.9284	2.3928	1.6250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.331	C1	C2	H8	109.987
C1	C2	H9	109.987	C2	C1	H5	111.691
C2	C1	H6	110.874	C2	C1	H7	110.874
C2	C3	N4	115.938	C2	C3	H10	109.302
C2	C3	H11	109.302	C3	C2	H8	108.953
C3	C2	H9	108.953	C3	N4	H12	109.311
C3	N4	H13	109.311	N4	C3	H10	107.868
N4	C3	H11	107.868	H5	C1	H6	107.825
H5	C1	H7	107.825	H6	C1	H7	107.582
H8	C2	H9	106.448	H10	C3	H11	106.113
H12	N4	H13	105.846

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.484
2	C	-0.299
3	C	-0.164
4	N	-0.745
5	H	0.163
6	H	0.158
7	H	0.158
8	H	0.142
9	H	0.142
10	H	0.156
11	H	0.156
12	H	0.308
13	H	0.308

	x	y	z	Total
	-0.183	1.529	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	6.343	0.496	0.000
y	0.496	5.774	0.000
z	0.000	0.000	5.680

<r²>	112.304
(<r²>)^1/2	10.597

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

using model chemistry: M06-2X/6-31G*

States and conformations

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