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	hartrees
Energy at 0K	-172.019850
Energy at 298.15K
HF Energy	-171.948427
Nuclear repulsion energy	128.707064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3537	15.17
2	A'	3526	3526	2.21
3	A'	3376	3376	10.19
4	A'	3369	3369	0.20
5	A'	3353	3353	2.80
6	A'	1894	1894	4.64
7	A'	1724	1724	1.40
8	A'	1703	1703	0.52
9	A'	1680	1680	0.29
10	A'	1604	1604	0.09
11	A'	1554	1554	0.82
12	A'	1455	1455	19.30
13	A'	1277	1277	11.32
14	A'	1186	1186	2.21
15	A'	1145	1145	6.47
16	A'	1055	1055	55.07
17	A'	949	949	15.20
18	A'	453	453	3.18
19	A'	276	276	3.28
20	A"	3723	3723	16.78
21	A"	3528	3528	3.42
22	A"	3491	3491	5.23
23	A"	3477	3477	0.44
24	A"	1715	1715	2.93
25	A"	1534	1534	1.14
26	A"	1449	1449	0.19
27	A"	1378	1378	0.31
28	A"	1140	1140	0.40
29	A"	941	941	2.36
30	A"	805	805	3.92
31	A"	312	312	49.05
32	A"	226	226	3.56
33	A"	116	116	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	1.306	0.000
C2	0.000	0.762	0.000
C3	-0.042	-0.805	0.000
N4	-1.430	-1.414	0.000
H5	1.459	2.406	0.000
H6	1.999	0.959	0.891
H7	1.999	0.959	-0.891
H8	-0.534	1.139	0.889
H9	-0.534	1.139	-0.889
H10	0.489	-1.183	-0.892
H11	0.489	-1.183	0.892
H12	-1.921	-0.961	-0.821
H13	-1.921	-0.961	0.821

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5543	2.5885	3.9656	1.1000	1.0999	1.0999	2.1860	2.1860	2.8160	2.8160	4.1497	4.1497
C2	1.5543		1.5672	2.6036	2.1986	2.1975	2.1975	1.1037	1.1037	2.1954	2.1954	2.7082	2.7082
C3	2.5885	1.5672		1.5153	3.5448	2.8410	2.8410	2.1934	2.1934	1.1053	1.1053	2.0568	2.0568
N4	3.9656	2.6036	1.5153		4.7897	4.2639	4.2639	2.8479	2.8479	2.1284	2.1284	1.0591	1.0591
H5	1.1000	2.1986	3.5448	4.7897		1.7832	1.7832	2.5241	2.5241	3.8241	3.8241	4.8417	4.8417
H6	1.0999	2.1975	2.8410	4.2639	1.7832		1.7823	2.5395	3.1014	3.1703	2.6211	4.6891	4.3658
H7	1.0999	2.1975	2.8410	4.2639	1.7832	1.7823		3.1014	2.5395	2.6211	3.1703	4.3658	4.6891
H8	2.1860	1.1037	2.1934	2.8479	2.5241	2.5395	3.1014		1.7784	3.1007	2.5378	3.0430	2.5177
H9	2.1860	1.1037	2.1934	2.8479	2.5241	3.1014	2.5395	1.7784		2.5378	3.1007	2.5177	3.0430
H10	2.8160	2.1954	1.1053	2.1284	3.8241	3.1703	2.6211	3.1007	2.5378		1.7846	2.4216	2.9657
H11	2.8160	2.1954	1.1053	2.1284	3.8241	2.6211	3.1703	2.5378	3.1007	1.7846		2.9657	2.4216
H12	4.1497	2.7082	2.0568	1.0591	4.8417	4.6891	4.3658	3.0430	2.5177	2.4216	2.9657		1.6425
H13	4.1497	2.7082	2.0568	1.0591	4.8417	4.3658	4.6891	2.5177	3.0430	2.9657	2.4216	1.6425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.041	C1	C2	H8	109.490
C1	C2	H9	109.490	C2	C1	H5	110.689
C2	C1	H6	110.610	C2	C1	H7	110.610
C2	C3	N4	115.251	C2	C3	H10	109.243
C2	C3	H11	109.243	C3	C2	H8	109.179
C3	C2	H9	109.179	C3	N4	H12	104.662
C3	N4	H13	104.662	N4	C3	H10	107.588
N4	C3	H11	107.588	H5	C1	H6	108.305
H5	C1	H7	108.305	H6	C1	H7	108.233
H8	C2	H9	107.347	H10	C3	H11	107.666
H12	N4	H13	101.689

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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=FULLultrafine/STO-3G

States and conformations

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