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	hartrees
Energy at 0K	-173.541906
Energy at 298.15K	-173.552247
HF Energy	-173.541906
Nuclear repulsion energy	129.750894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3255	4.68
2	A'	3106	3009	38.26
3	A'	3042	2947	63.33
4	A'	3036	2941	14.83
5	A'	3025	2931	15.64
6	A'	1722	1668	15.92
7	A'	1571	1522	5.45
8	A'	1551	1503	1.42
9	A'	1538	1490	0.67
10	A'	1456	1410	5.52
11	A'	1394	1351	1.18
12	A'	1346	1304	2.61
13	A'	1139	1104	1.20
14	A'	1061	1028	2.76
15	A'	1001	969	2.14
16	A'	885	857	45.65
17	A'	729	706	229.38
18	A'	432	418	2.93
19	A'	250	242	4.92
20	A"	3457	3349	3.37
21	A"	3106	3009	84.90
22	A"	3086	2990	9.82
23	A"	3054	2958	1.49
24	A"	1570	1521	8.74
25	A"	1405	1362	1.02
26	A"	1355	1313	0.58
27	A"	1270	1230	0.16
28	A"	1052	1019	0.03
29	A"	870	843	2.19
30	A"	748	725	4.09
31	A"	308	299	57.65
32	A"	224	217	5.87
33	A"	131	126	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	1.286	0.000
C2	0.000	0.768	0.000
C3	-0.052	-0.782	0.000
N4	-1.416	-1.381	0.000
H5	1.490	2.383	0.000
H6	1.991	0.926	0.889
H7	1.991	0.926	-0.889
H8	-0.531	1.143	0.888
H9	-0.531	1.143	-0.888
H10	0.477	-1.160	-0.885
H11	0.477	-1.160	0.885
H12	-1.940	-1.084	-0.835
H13	-1.940	-1.084	0.835

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5459	2.5598	3.9194	1.0969	1.0981	1.0981	2.1812	2.1812	2.7797	2.7797	4.2254	4.2254
C2	1.5459		1.5509	2.5732	2.1970	2.1859	2.1859	1.1000	1.1000	2.1744	2.1744	2.8093	2.8093
C3	2.5598	1.5509		1.4896	3.5202	2.8068	2.8068	2.1732	2.1732	1.0978	1.0978	2.0867	2.0867
N4	3.9194	2.5732	1.4896		4.7545	4.2087	4.2087	2.8177	2.8177	2.1010	2.1010	1.0292	1.0292
H5	1.0969	2.1970	3.5202	4.7545		1.7787	1.7787	2.5314	2.5314	3.7894	3.7894	4.9480	4.9480
H6	1.0981	2.1859	2.8068	4.2087	1.7787		1.7782	2.5308	3.0921	3.1286	2.5772	4.7395	4.4153
H7	1.0981	2.1859	2.8068	4.2087	1.7787	1.7782		3.0921	2.5308	2.5772	3.1286	4.4153	4.7395
H8	2.1812	1.1000	2.1732	2.8177	2.5314	2.5308	3.0921		1.7751	3.0758	2.5140	3.1485	2.6363
H9	2.1812	1.1000	2.1732	2.8177	2.5314	3.0921	2.5308	1.7751		2.5140	3.0758	2.6363	3.1485
H10	2.7797	2.1744	1.0978	2.1010	3.7894	3.1286	2.5772	3.0758	2.5140		1.7692	2.4190	2.9673
H11	2.7797	2.1744	1.0978	2.1010	3.7894	2.5772	3.1286	2.5140	3.0758	1.7692		2.9673	2.4190
H12	4.2254	2.8093	2.0867	1.0292	4.9480	4.7395	4.4153	3.1485	2.6363	2.4190	2.9673		1.6691
H13	4.2254	2.8093	2.0867	1.0292	4.9480	4.4153	4.7395	2.6363	3.1485	2.9673	2.4190	1.6691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.497	C1	C2	H8	109.899
C1	C2	H9	109.899	C2	C1	H5	111.338
C2	C1	H6	110.381	C2	C1	H7	110.381
C2	C3	N4	115.604	C2	C3	H10	109.157
C2	C3	H11	109.157	C3	C2	H8	108.939
C3	C2	H9	108.939	C3	N4	H12	110.545
C3	N4	H13	110.545	N4	C3	H10	107.620
N4	C3	H11	107.620	H5	C1	H6	108.256
H5	C1	H7	108.256	H6	C1	H7	108.130
H8	C2	H9	107.576	H10	C3	H11	107.378
H12	N4	H13	108.355

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

using model chemistry: TPSSh/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	-0.591
2	C	-0.439
3	C	-0.251
4	N	-0.662
5	H	0.202
6	H	0.199
7	H	0.199
8	H	0.195
9	H	0.195
10	H	0.212
11	H	0.212
12	H	0.265
13	H	0.265

	x	y	z	Total
	-0.238	1.478	0.000	1.497
CHELPG
AIM
ESP

	x	y	z
x	6.155	0.615	0.000
y	0.615	5.420	0.000
z	0.000	0.000	5.417

<r²>	114.492
(<r²>)^1/2	10.700

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

using model chemistry: TPSSh/3-21G

States and conformations

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