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	hartrees
Energy at 0K	-173.423508
Energy at 298.15K	-173.433820
HF Energy	-173.423508
Nuclear repulsion energy	129.562057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3297	6.97
2	A'	3061	3061	39.60
3	A'	2991	2991	72.06
4	A'	2986	2986	16.22
5	A'	2974	2974	12.47
6	A'	1697	1697	15.14
7	A'	1542	1542	5.58
8	A'	1522	1522	1.15
9	A'	1507	1507	0.76
10	A'	1428	1428	6.12
11	A'	1373	1373	1.02
12	A'	1326	1326	2.50
13	A'	1122	1122	0.83
14	A'	1046	1046	3.20
15	A'	985	985	1.69
16	A'	870	870	41.53
17	A'	713	713	227.25
18	A'	435	435	2.57
19	A'	258	258	5.17
20	A"	3399	3399	4.81
21	A"	3060	3060	84.55
22	A"	3037	3037	15.01
23	A"	3006	3006	1.27
24	A"	1540	1540	8.65
25	A"	1388	1388	0.98
26	A"	1337	1337	0.64
27	A"	1252	1252	0.24
28	A"	1047	1047	0.04
29	A"	866	866	2.42
30	A"	745	745	4.23
31	A"	313	313	58.10
32	A"	224	224	4.89
33	A"	128	128	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.455	1.291	0.000
C2	0.000	0.767	0.000
C3	-0.051	-0.785	0.000
N4	-1.416	-1.385	0.000
H5	1.485	2.391	0.000
H6	1.992	0.931	0.892
H7	1.992	0.931	-0.892
H8	-0.535	1.140	0.890
H9	-0.535	1.140	-0.890
H10	0.482	-1.162	-0.887
H11	0.482	-1.162	0.887
H12	-1.938	-1.076	-0.834
H13	-1.938	-1.076	0.834

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5469	2.5657	3.9253	1.1001	1.1013	1.1013	2.1853	2.1853	2.7844	2.7844	4.2207	4.2207
C2	1.5469		1.5533	2.5761	2.2006	2.1886	2.1886	1.1034	1.1034	2.1771	2.1771	2.8014	2.8014
C3	2.5657	1.5533		1.4907	3.5285	2.8135	2.8135	2.1756	2.1756	1.1015	1.1015	2.0833	2.0833
N4	3.9253	2.5761	1.4907		4.7618	4.2158	4.2158	2.8186	2.8186	2.1069	2.1069	1.0315	1.0315
H5	1.1001	2.2006	3.5285	4.7618		1.7844	1.7844	2.5371	2.5371	3.7968	3.7968	4.9429	4.9429
H6	1.1013	2.1886	2.8135	4.2158	1.7844		1.7830	2.5355	3.0988	3.1344	2.5806	4.7382	4.4131
H7	1.1013	2.1886	2.8135	4.2158	1.7844	1.7830		3.0988	2.5355	2.5806	3.1344	4.4131	4.7382
H8	2.1853	1.1034	2.1756	2.8186	2.5371	2.5355	3.0988		1.7801	3.0807	2.5162	3.1388	2.6234
H9	2.1853	1.1034	2.1756	2.8186	2.5371	3.0988	2.5355	1.7801		2.5162	3.0807	2.6234	3.1388
H10	2.7844	2.1771	1.1015	2.1069	3.7968	3.1344	2.5806	3.0807	2.5162		1.7749	2.4219	2.9710
H11	2.7844	2.1771	1.1015	2.1069	3.7968	2.5806	3.1344	2.5162	3.0807	1.7749		2.9710	2.4219
H12	4.2207	2.8014	2.0833	1.0315	4.9429	4.7382	4.4131	3.1388	2.6234	2.4219	2.9710		1.6684
H13	4.2207	2.8014	2.0833	1.0315	4.9429	4.4131	4.7382	2.6234	3.1388	2.9710	2.4219	1.6684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.708	C1	C2	H8	109.964
C1	C2	H9	109.964	C2	C1	H5	111.358
C2	C1	H6	110.336	C2	C1	H7	110.336
C2	C3	N4	115.610	C2	C3	H10	108.992
C2	C3	H11	108.992	C3	C2	H8	108.776
C3	C2	H9	108.776	C3	N4	H12	110.045
C3	N4	H13	110.045	N4	C3	H10	107.799
N4	C3	H11	107.799	H5	C1	H6	108.308
H5	C1	H7	108.308	H6	C1	H7	108.097
H8	C2	H9	107.547	H10	C3	H11	107.349
H12	N4	H13	107.945

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

using model chemistry: B97D3/3-21G*

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	-0.578
2	C	-0.417
3	C	-0.243
4	N	-0.645
5	H	0.196
6	H	0.194
7	H	0.194
8	H	0.186
9	H	0.186
10	H	0.203
11	H	0.203
12	H	0.260
13	H	0.260

	x	y	z	Total
	-0.253	1.470	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	6.219	0.645	0.000
y	0.645	5.502	0.000
z	0.000	0.000	5.437

<r²>	114.661
(<r²>)^1/2	10.708

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

using model chemistry: B97D3/3-21G*

States and conformations

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