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	hartrees
Energy at 0K	-173.531804
Energy at 298.15K	-173.542185
HF Energy	-173.531804
Nuclear repulsion energy	129.969255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3271	3.11
2	A'	3112	3003	33.35
3	A'	3047	2941	61.89
4	A'	3043	2936	15.41
5	A'	3031	2925	9.87
6	A'	1723	1663	17.29
7	A'	1571	1516	6.27
8	A'	1554	1499	1.18
9	A'	1539	1485	0.58
10	A'	1461	1410	6.53
11	A'	1403	1354	1.33
12	A'	1356	1309	2.20
13	A'	1144	1104	1.07
14	A'	1067	1030	4.39
15	A'	1007	971	1.31
16	A'	889	858	37.94
17	A'	709	684	255.22
18	A'	443	427	2.93
19	A'	262	253	4.74
20	A"	3485	3363	1.92
21	A"	3110	3001	71.98
22	A"	3088	2979	15.64
23	A"	3057	2950	1.15
24	A"	1568	1513	8.71
25	A"	1407	1357	0.68
26	A"	1359	1311	0.50
27	A"	1275	1230	0.16
28	A"	1062	1025	0.06
29	A"	883	852	2.22
30	A"	759	732	3.96
31	A"	305	294	55.44
32	A"	227	219	5.98
33	A"	135	130	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	1.296	0.000
C2	0.000	0.764	0.000
C3	-0.051	-0.785	0.000
N4	-1.407	-1.379	0.000
H5	1.470	2.391	0.000
H6	1.988	0.943	0.887
H7	1.988	0.943	-0.887
H8	-0.534	1.135	0.885
H9	-0.534	1.135	-0.885
H10	0.481	-1.161	-0.882
H11	0.481	-1.161	0.882
H12	-1.936	-1.110	-0.836
H13	-1.936	-1.110	0.836

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5430	2.5647	3.9130	1.0952	1.0965	1.0965	2.1771	2.1771	2.7841	2.7841	4.2360	4.2360
C2	1.5430		1.5495	2.5636	2.1929	2.1840	2.1840	1.0986	1.0986	2.1715	2.1715	2.8211	2.8211
C3	2.5647	1.5495		1.4811	3.5213	2.8159	2.8159	2.1692	2.1692	1.0969	1.0969	2.0879	2.0879
N4	3.9130	2.5636	1.4811		4.7426	4.2080	4.2080	2.8051	2.8051	2.0961	2.0961	1.0249	1.0249
H5	1.0952	2.1929	3.5213	4.7426		1.7750	1.7750	2.5251	2.5251	3.7913	3.7913	4.9557	4.9557
H6	1.0965	2.1840	2.8159	4.2080	1.7750		1.7745	2.5292	3.0883	3.1352	2.5881	4.7521	4.4291
H7	1.0965	2.1840	2.8159	4.2080	1.7750	1.7745		3.0883	2.5292	2.5881	3.1352	4.4291	4.7521
H8	2.1771	1.0986	2.1692	2.8051	2.5251	2.5292	3.0883		1.7700	3.0708	2.5113	3.1574	2.6478
H9	2.1771	1.0986	2.1692	2.8051	2.5251	3.0883	2.5292	1.7700		2.5113	3.0708	2.6478	3.1574
H10	2.7841	2.1715	1.0969	2.0961	3.7913	3.1352	2.5881	3.0708	2.5113		1.7645	2.4188	2.9664
H11	2.7841	2.1715	1.0969	2.0961	3.7913	2.5881	3.1352	2.5113	3.0708	1.7645		2.9664	2.4188
H12	4.2360	2.8211	2.0879	1.0249	4.9557	4.7521	4.4291	3.1574	2.6478	2.4188	2.9664		1.6713
H13	4.2360	2.8211	2.0879	1.0249	4.9557	4.4291	4.7521	2.6478	3.1574	2.9664	2.4188	1.6713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.058	C1	C2	H8	109.860
C1	C2	H9	109.860	C2	C1	H5	111.311
C2	C1	H6	110.529	C2	C1	H7	110.529
C2	C3	N4	115.524	C2	C3	H10	109.082
C2	C3	H11	109.082	C3	C2	H8	108.804
C3	C2	H9	108.804	C3	N4	H12	111.559
C3	N4	H13	111.559	N4	C3	H10	107.872
N4	C3	H11	107.872	H5	C1	H6	108.165
H5	C1	H7	108.165	H6	C1	H7	108.032
H8	C2	H9	107.330	H10	C3	H11	107.091
H12	N4	H13	109.252

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

using model chemistry: B3LYPultrafine/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
	-0.285	1.400	0.000	1.429
CHELPG
AIM
ESP

	x	y	z
x	6.024	0.584	0.000
y	0.584	5.305	0.000
z	0.000	0.000	5.354

<r²>	114.322
(<r²>)^1/2	10.692

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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