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	hartrees
Energy at 0K	-173.531812
Energy at 298.15K	-173.542184
HF Energy	-173.531812
Nuclear repulsion energy	129.970916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3270	3.12
2	A'	3112	3003	33.48
3	A'	3048	2941	62.13
4	A'	3043	2936	15.07
5	A'	3031	2925	9.77
6	A'	1723	1663	17.32
7	A'	1572	1516	6.29
8	A'	1554	1499	1.14
9	A'	1539	1485	0.56
10	A'	1460	1409	6.65
11	A'	1404	1354	1.38
12	A'	1356	1309	2.12
13	A'	1144	1103	1.09
14	A'	1069	1031	4.45
15	A'	1006	971	1.27
16	A'	889	858	37.91
17	A'	701	677	254.68
18	A'	442	426	3.24
19	A'	262	253	5.13
20	A"	3484	3362	1.93
21	A"	3110	3001	72.72
22	A"	3088	2980	14.81
23	A"	3058	2950	1.13
24	A"	1568	1513	8.74
25	A"	1407	1358	0.63
26	A"	1359	1311	0.51
27	A"	1275	1230	0.16
28	A"	1061	1024	0.08
29	A"	881	850	2.09
30	A"	759	732	3.97
31	A"	303	292	55.11
32	A"	227	219	6.62
33	A"	135	130	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	1.294	0.000
C2	0.000	0.764	0.000
C3	-0.052	-0.784	0.000
N4	-1.408	-1.378	0.000
H5	1.474	2.389	0.000
H6	1.988	0.940	0.887
H7	1.988	0.940	-0.887
H8	-0.534	1.137	0.885
H9	-0.534	1.137	-0.885
H10	0.481	-1.160	-0.882
H11	0.481	-1.160	0.882
H12	-1.937	-1.110	-0.836
H13	-1.937	-1.110	0.836

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5433	2.5635	3.9126	1.0952	1.0965	1.0965	2.1776	2.1776	2.7818	2.7818	4.2365	4.2365
C2	1.5433		1.5494	2.5641	2.1934	2.1842	2.1842	1.0985	1.0985	2.1710	2.1710	2.8221	2.8221
C3	2.5635	1.5494		1.4811	3.5206	2.8143	2.8143	2.1692	2.1692	1.0969	1.0969	2.0882	2.0882
N4	3.9126	2.5641	1.4811		4.7432	4.2068	4.2068	2.8059	2.8059	2.0964	2.0964	1.0248	1.0248
H5	1.0952	2.1934	3.5206	4.7432		1.7750	1.7750	2.5262	2.5262	3.7893	3.7893	4.9573	4.9573
H6	1.0965	2.1842	2.8143	4.2068	1.7750		1.7745	2.5295	3.0886	3.1326	2.5850	4.7518	4.4288
H7	1.0965	2.1842	2.8143	4.2068	1.7750	1.7745		3.0886	2.5295	2.5850	3.1326	4.4288	4.7518
H8	2.1776	1.0985	2.1692	2.8059	2.5262	2.5295	3.0886		1.7702	3.0705	2.5109	3.1588	2.6494
H9	2.1776	1.0985	2.1692	2.8059	2.5262	3.0886	2.5295	1.7702		2.5109	3.0705	2.6494	3.1588
H10	2.7818	2.1710	1.0969	2.0964	3.7893	3.1326	2.5850	3.0705	2.5109		1.7644	2.4192	2.9667
H11	2.7818	2.1710	1.0969	2.0964	3.7893	2.5850	3.1326	2.5109	3.0705	1.7644		2.9667	2.4192
H12	4.2365	2.8221	2.0882	1.0248	4.9573	4.7518	4.4288	3.1588	2.6494	2.4192	2.9667		1.6712
H13	4.2365	2.8221	2.0882	1.0248	4.9573	4.4288	4.7518	2.6494	3.1588	2.9667	2.4192	1.6712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.969	C1	C2	H8	109.884
C1	C2	H9	109.884	C2	C1	H5	111.329
C2	C1	H6	110.522	C2	C1	H7	110.522
C2	C3	N4	115.558	C2	C3	H10	109.049
C2	C3	H11	109.049	C3	C2	H8	108.814
C3	C2	H9	108.814	C3	N4	H12	111.581
C3	N4	H13	111.581	N4	C3	H10	107.888
N4	C3	H11	107.888	H5	C1	H6	108.165
H5	C1	H7	108.165	H6	C1	H7	108.028
H8	C2	H9	107.354	H10	C3	H11	107.087
H12	N4	H13	109.248

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

using model chemistry: B3LYP/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	-0.557
2	C	-0.398
3	C	-0.216
4	N	-0.651
5	H	0.189
6	H	0.187
7	H	0.187
8	H	0.178
9	H	0.178
10	H	0.195
11	H	0.195
12	H	0.257
13	H	0.257

	x	y	z	Total
	-0.286	1.399	0.000	1.428
CHELPG
AIM
ESP

	x	y	z
x	6.026	0.584	0.000
y	0.584	5.303	0.000
z	0.000	0.000	5.354

<r²>	114.308
(<r²>)^1/2	10.692

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

using model chemistry: B3LYP/3-21G

States and conformations

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