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	hartrees
Energy at 0K	-174.325002
Energy at 298.15K	-174.335451
HF Energy	-174.108029
Nuclear repulsion energy	131.027575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3509	3.18
2	A'	3127	3127	42.20
3	A'	3056	3056	75.52
4	A'	3052	3052	16.44
5	A'	3036	3036	24.65
6	A'	1735	1735	31.18
7	A'	1542	1542	7.20
8	A'	1527	1527	1.43
9	A'	1514	1514	0.18
10	A'	1442	1442	5.11
11	A'	1421	1421	5.65
12	A'	1348	1348	6.26
13	A'	1160	1160	5.64
14	A'	1105	1105	11.63
15	A'	1048	1048	1.59
16	A'	941	941	158.19
17	A'	864	864	74.33
18	A'	449	449	3.20
19	A'	268	268	4.38
20	A"	3590	3590	0.94
21	A"	3122	3122	80.00
22	A"	3097	3097	35.89
23	A"	3064	3064	4.86
24	A"	1536	1536	9.10
25	A"	1421	1421	0.54
26	A"	1350	1350	0.76
27	A"	1266	1266	0.00
28	A"	1055	1055	0.01
29	A"	874	874	1.60
30	A"	751	751	2.01
31	A"	299	299	48.27
32	A"	228	228	5.22
33	A"	133	133	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.296	0.000
C2	0.000	0.750	0.000
C3	-0.053	-0.782	0.000
N4	-1.388	-1.383	0.000
H5	1.441	2.388	0.000
H6	1.979	0.960	0.881
H7	1.979	0.960	-0.881
H8	-0.542	1.123	0.877
H9	-0.542	1.123	-0.877
H10	0.483	-1.164	-0.874
H11	0.483	-1.164	0.874
H12	-1.906	-1.068	-0.812
H13	-1.906	-1.068	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5284	2.5516	3.8863	1.0917	1.0930	1.0930	2.1625	2.1625	2.7767	2.7767	4.1667	4.1667
C2	1.5284		1.5326	2.5446	2.1815	2.1765	2.1765	1.0962	1.0962	2.1589	2.1589	2.7564	2.7564
C3	2.5516	1.5326		1.4637	3.5042	2.8175	2.8175	2.1532	2.1532	1.0946	1.0946	2.0434	2.0434
N4	3.8863	2.5446	1.4637		4.7138	4.1950	4.1950	2.7865	2.7865	2.0766	2.0766	1.0139	1.0139
H5	1.0917	2.1815	3.5042	4.7138		1.7628	1.7628	2.5098	2.5098	3.7813	3.7813	4.8789	4.8789
H6	1.0930	2.1765	2.8175	4.1950	1.7628		1.7627	2.5261	3.0777	3.1352	2.5975	4.6981	4.3828
H7	1.0930	2.1765	2.8175	4.1950	1.7628	1.7627		3.0777	2.5261	2.5975	3.1352	4.3828	4.6981
H8	2.1625	1.0962	2.1532	2.7865	2.5098	2.5261	3.0777		1.7536	3.0574	2.5062	3.0846	2.5818
H9	2.1625	1.0962	2.1532	2.7865	2.5098	3.0777	2.5261	1.7536		2.5062	3.0574	2.5818	3.0846
H10	2.7767	2.1589	1.0946	2.0766	3.7813	3.1352	2.5975	3.0574	2.5062		1.7487	2.3919	2.9262
H11	2.7767	2.1589	1.0946	2.0766	3.7813	2.5975	3.1352	2.5062	3.0574	1.7487		2.9262	2.3919
H12	4.1667	2.7564	2.0434	1.0139	4.8789	4.6981	4.3828	3.0846	2.5818	2.3919	2.9262		1.6247
H13	4.1667	2.7564	2.0434	1.0139	4.8789	4.3828	4.6981	2.5818	3.0846	2.9262	2.3919	1.6247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.937	C1	C2	H8	109.868
C1	C2	H9	109.868	C2	C1	H5	111.648
C2	C1	H6	111.167	C2	C1	H7	111.167
C2	C3	N4	116.236	C2	C3	H10	109.392
C2	C3	H11	109.392	C3	C2	H8	108.850
C3	C2	H9	108.850	C3	N4	H12	109.789
C3	N4	H13	109.789	N4	C3	H10	107.651
N4	C3	H11	107.651	H5	C1	H6	107.584
H5	C1	H7	107.584	H6	C1	H7	107.489
H8	C2	H9	106.238	H10	C3	H11	106.031
H12	N4	H13	106.495

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

using model chemistry: B2PLYP=FULL/6-311G*

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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