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	hartrees
Energy at 0K	-174.233138
Energy at 298.15K	-174.243459
HF Energy	-174.233138
Nuclear repulsion energy	130.840132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3437	0.25
2	A'	3150	3014	37.01
3	A'	3057	2925	59.83
4	A'	3053	2921	47.03
5	A'	3041	2909	9.87
6	A'	1721	1646	32.64
7	A'	1553	1486	8.85
8	A'	1539	1472	1.31
9	A'	1529	1462	0.40
10	A'	1458	1394	8.96
11	A'	1422	1361	2.92
12	A'	1364	1305	1.42
13	A'	1164	1113	11.56
14	A'	1140	1091	16.23
15	A'	1071	1025	0.33
16	A'	910	871	23.95
17	A'	592	566	343.10
18	A'	456	436	20.38
19	A'	269	258	6.31
20	A"	3714	3553	1.40
21	A"	3139	3003	69.40
22	A"	3108	2973	39.31
23	A"	3077	2944	1.28
24	A"	1545	1478	10.02
25	A"	1400	1340	0.00
26	A"	1347	1289	0.05
27	A"	1271	1216	0.02
28	A"	1049	1004	0.99
29	A"	882	844	0.93
30	A"	766	733	4.54
31	A"	281	269	47.00
32	A"	220	211	8.61
33	A"	137	131	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.297	0.000
C2	0.000	0.761	0.000
C3	-0.056	-0.774	0.000
N4	-1.385	-1.361	0.000
H5	1.453	2.392	0.000
H6	1.980	0.952	0.885
H7	1.980	0.952	-0.885
H8	-0.542	1.136	0.880
H9	-0.542	1.136	-0.880
H10	0.487	-1.153	-0.876
H11	0.487	-1.153	0.876
H12	-1.927	-1.218	-0.841
H13	-1.927	-1.218	0.841

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5282	2.5501	3.8725	1.0949	1.0968	1.0968	2.1669	2.1669	2.7683	2.7683	4.2786	4.2786
C2	1.5282		1.5363	2.5339	2.1842	2.1775	2.1775	1.0998	1.0998	2.1606	2.1606	2.8869	2.8869
C3	2.5501	1.5363		1.4528	3.5074	2.8130	2.8130	2.1587	2.1587	1.0984	1.0984	2.0980	2.0980
N4	3.8725	2.5339	1.4528		4.7050	4.1789	4.1789	2.7781	2.7781	2.0776	2.0776	1.0099	1.0099
H5	1.0949	2.1842	3.5074	4.7050		1.7698	1.7698	2.5166	2.5166	3.7773	3.7773	5.0158	5.0158
H6	1.0968	2.1775	2.8130	4.1789	1.7698		1.7690	2.5296	3.0843	3.1251	2.5817	4.7909	4.4697
H7	1.0968	2.1775	2.8130	4.1789	1.7698	1.7690		3.0843	2.5296	2.5817	3.1251	4.4697	4.7909
H8	2.1669	1.0998	2.1587	2.7781	2.5166	2.5296	3.0843		1.7604	3.0633	2.5096	3.2276	2.7309
H9	2.1669	1.0998	2.1587	2.7781	2.5166	3.0843	2.5296	1.7604		2.5096	3.0633	2.7309	3.2276
H10	2.7683	2.1606	1.0984	2.0776	3.7773	3.1251	2.5817	3.0633	2.5096		1.7529	2.4144	2.9625
H11	2.7683	2.1606	1.0984	2.0776	3.7773	2.5817	3.1251	2.5096	3.0633	1.7529		2.9625	2.4144
H12	4.2786	2.8869	2.0980	1.0099	5.0158	4.7909	4.4697	3.2276	2.7309	2.4144	2.9625		1.6813
H13	4.2786	2.8869	2.0980	1.0099	5.0158	4.4697	4.7909	2.7309	3.2276	2.9625	2.4144	1.6813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.643	C1	C2	H8	110.013
C1	C2	H9	110.013	C2	C1	H5	111.685
C2	C1	H6	111.029	C2	C1	H7	111.029
C2	C3	N4	115.901	C2	C3	H10	109.054
C2	C3	H11	109.054	C3	C2	H8	108.821
C3	C2	H9	108.821	C3	N4	H12	115.673
C3	N4	H13	115.673	N4	C3	H10	108.250
N4	C3	H11	108.250	H5	C1	H6	107.707
H5	C1	H7	107.707	H6	C1	H7	107.497
H8	C2	H9	106.321	H10	C3	H11	105.869
H12	N4	H13	112.697

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

using model chemistry: HSEh1PBE/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	-0.490
2	C	-0.306
3	C	-0.165
4	N	-0.742
5	H	0.162
6	H	0.160
7	H	0.160
8	H	0.148
9	H	0.148
10	H	0.164
11	H	0.164
12	H	0.299
13	H	0.299

	x	y	z	Total
	-0.416	1.185	0.000	1.256
CHELPG
AIM
ESP

	x	y	z
x	6.215	0.597	0.000
y	0.597	5.598	0.000
z	0.000	0.000	5.588

<r²>	113.267
(<r²>)^1/2	10.643

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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