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	hartrees
Energy at 0K	-174.303455
Energy at 298.15K	-174.313826
HF Energy	-174.303455
Nuclear repulsion energy	131.188237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3382	0.62
2	A'	3140	2998	32.49
3	A'	3054	2916	61.98
4	A'	3049	2911	34.08
5	A'	3036	2899	16.18
6	A'	1673	1597	33.82
7	A'	1509	1441	8.38
8	A'	1495	1427	1.07
9	A'	1485	1418	0.05
10	A'	1412	1348	3.43
11	A'	1404	1341	9.21
12	A'	1324	1264	4.75
13	A'	1145	1093	4.65
14	A'	1118	1067	20.65
15	A'	1055	1007	0.14
16	A'	908	867	57.56
17	A'	817	780	163.92
18	A'	450	430	4.57
19	A'	265	253	5.00
20	A"	3637	3473	1.50
21	A"	3130	2988	55.95
22	A"	3100	2960	39.22
23	A"	3070	2932	2.32
24	A"	1501	1433	9.98
25	A"	1388	1326	0.12
26	A"	1325	1265	0.40
27	A"	1240	1183	0.00
28	A"	1032	985	0.00
29	A"	859	820	1.38
30	A"	745	711	2.29
31	A"	279	266	45.84
32	A"	225	215	10.49
33	A"	132	126	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.288	0.000
C2	0.000	0.752	0.000
C3	-0.057	-0.776	0.000
N4	-1.383	-1.375	0.000
H5	1.447	2.382	0.000
H6	1.978	0.946	0.884
H7	1.978	0.946	-0.884
H8	-0.541	1.129	0.879
H9	-0.541	1.129	-0.879
H10	0.483	-1.158	-0.876
H11	0.483	-1.158	0.876
H12	-1.912	-1.087	-0.817
H13	-1.912	-1.087	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5245	2.5425	3.8719	1.0944	1.0960	1.0960	2.1615	2.1615	2.7645	2.7645	4.1784	4.1784
C2	1.5245		1.5290	2.5373	2.1800	2.1752	2.1752	1.0990	1.0990	2.1562	2.1562	2.7759	2.7759
C3	2.5425	1.5290		1.4552	3.4984	2.8089	2.8089	2.1535	2.1535	1.0979	1.0979	2.0505	2.0505
N4	3.8719	2.5373	1.4552		4.7042	4.1796	4.1796	2.7846	2.7846	2.0734	2.0734	1.0146	1.0146
H5	1.0944	2.1800	3.4984	4.7042		1.7677	1.7677	2.5091	2.5091	3.7725	3.7725	4.8979	4.8979
H6	1.0960	2.1752	2.8089	4.1796	1.7677		1.7673	2.5260	3.0801	3.1240	2.5814	4.7074	4.3902
H7	1.0960	2.1752	2.8089	4.1796	1.7677	1.7673		3.0801	2.5260	2.5814	3.1240	4.3902	4.7074
H8	2.1615	1.0990	2.1535	2.7846	2.5091	2.5260	3.0801		1.7577	3.0598	2.5067	3.1092	2.6070
H9	2.1615	1.0990	2.1535	2.7846	2.5091	3.0801	2.5260	1.7577		2.5067	3.0598	2.6070	3.1092
H10	2.7645	2.1562	1.0979	2.0734	3.7725	3.1240	2.5814	3.0598	2.5067		1.7518	2.3973	2.9340
H11	2.7645	2.1562	1.0979	2.0734	3.7725	2.5814	3.1240	2.5067	3.0598	1.7518		2.9340	2.3973
H12	4.1784	2.7759	2.0505	1.0146	4.8979	4.7074	4.3902	3.1092	2.6070	2.3973	2.9340		1.6333
H13	4.1784	2.7759	2.0505	1.0146	4.8979	4.3902	4.7074	2.6070	3.1092	2.9340	2.3973	1.6333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.739	C1	C2	H8	109.888
C1	C2	H9	109.888	C2	C1	H5	111.646
C2	C1	H6	111.155	C2	C1	H7	111.155
C2	C3	N4	116.448	C2	C3	H10	109.234
C2	C3	H11	109.234	C3	C2	H8	108.958
C3	C2	H9	108.958	C3	N4	H12	110.988
C3	N4	H13	110.988	N4	C3	H10	107.783
N4	C3	H11	107.783	H5	C1	H6	107.612
H5	C1	H7	107.612	H6	C1	H7	107.461
H8	C2	H9	106.190	H10	C3	H11	105.837
H12	N4	H13	107.205

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.621
2	C	-0.132
3	C	-0.343
4	N	-0.612
5	H	0.166
6	H	0.164
7	H	0.164
8	H	0.156
9	H	0.156
10	H	0.157
11	H	0.157
12	H	0.293
13	H	0.293

	x	y	z	Total
	-0.144	1.500	0.000	1.507
CHELPG
AIM
ESP

	x	y	z
x	7.268	0.584	0.000
y	0.584	7.105	0.000
z	0.000	0.000	6.146

<r²>	112.959
(<r²>)^1/2	10.628

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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