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	hartrees
Energy at 0K	-174.414592
Energy at 298.15K	-174.425011
HF Energy	-174.414592
Nuclear repulsion energy	131.158184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3509	1.04
2	A'	3130	3130	29.11
3	A'	3057	3057	68.26
4	A'	3049	3049	13.28
5	A'	3041	3041	12.76
6	A'	1640	1640	25.62
7	A'	1478	1478	9.03
8	A'	1466	1466	0.62
9	A'	1458	1458	0.00
10	A'	1389	1389	0.72
11	A'	1382	1382	10.08
12	A'	1299	1299	3.74
13	A'	1145	1145	4.63
14	A'	1119	1119	18.23
15	A'	1061	1061	0.22
16	A'	910	910	75.18
17	A'	844	844	97.32
18	A'	451	451	3.00
19	A'	269	269	3.65
20	A"	3595	3595	2.29
21	A"	3127	3127	56.27
22	A"	3105	3105	27.96
23	A"	3077	3077	1.69
24	A"	1473	1473	7.82
25	A"	1374	1374	0.13
26	A"	1304	1304	0.43
27	A"	1227	1227	0.03
28	A"	1024	1024	0.05
29	A"	848	848	1.04
30	A"	729	729	2.08
31	A"	303	303	42.09
32	A"	221	221	2.12
33	A"	133	133	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	1.276	0.000
C2	0.000	0.751	0.000
C3	-0.055	-0.776	0.000
N4	-1.391	-1.366	0.000
H5	1.460	2.372	0.000
H6	1.977	0.926	0.887
H7	1.977	0.926	-0.887
H8	-0.539	1.127	0.883
H9	-0.539	1.127	-0.883
H10	0.482	-1.159	-0.880
H11	0.482	-1.159	0.880
H12	-1.914	-1.050	-0.814
H13	-1.914	-1.050	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5260	2.5351	3.8679	1.0963	1.0983	1.0983	2.1654	2.1654	2.7587	2.7587	4.1561	4.1561
C2	1.5260		1.5283	2.5336	2.1818	2.1740	2.1740	1.1006	1.1006	2.1577	2.1577	2.7510	2.7510
C3	2.5351	1.5283		1.4610	3.4941	2.7951	2.7951	2.1531	2.1531	1.0999	1.0999	2.0474	2.0474
N4	3.8679	2.5336	1.4610		4.7020	4.1698	4.1698	2.7789	2.7789	2.0804	2.0804	1.0172	1.0172
H5	1.0963	2.1818	3.4941	4.7020		1.7742	1.7742	2.5151	2.5151	3.7686	3.7686	4.8741	4.8741
H6	1.0983	2.1740	2.7951	4.1698	1.7742		1.7740	2.5240	3.0828	3.1152	2.5654	4.6834	4.3643
H7	1.0983	2.1740	2.7951	4.1698	1.7742	1.7740		3.0828	2.5240	2.5654	3.1152	4.3643	4.6834
H8	2.1654	1.1006	2.1531	2.7789	2.5151	2.5240	3.0828		1.7659	3.0621	2.5036	3.0834	2.5757
H9	2.1654	1.1006	2.1531	2.7789	2.5151	3.0828	2.5240	1.7659		2.5036	3.0621	2.5757	3.0834
H10	2.7587	2.1577	1.0999	2.0804	3.7686	3.1152	2.5654	3.0621	2.5036		1.7604	2.3992	2.9361
H11	2.7587	2.1577	1.0999	2.0804	3.7686	2.5654	3.1152	2.5036	3.0621	1.7604		2.9361	2.3992
H12	4.1561	2.7510	2.0474	1.0172	4.8741	4.6834	4.3643	3.0834	2.5757	2.3992	2.9361		1.6272
H13	4.1561	2.7510	2.0474	1.0172	4.8741	4.3643	4.6834	2.5757	3.0834	2.9361	2.3992	1.6272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.200	C1	C2	H8	110.005
C1	C2	H9	110.005	C2	C1	H5	111.556
C2	C1	H6	110.816	C2	C1	H7	110.816
C2	C3	N4	115.878	C2	C3	H10	109.284
C2	C3	H11	109.284	C3	C2	H8	108.886
C3	C2	H9	108.886	C3	N4	H12	110.128
C3	N4	H13	110.128	N4	C3	H10	107.826
N4	C3	H11	107.826	H5	C1	H6	107.883
H5	C1	H7	107.883	H6	C1	H7	107.733
H8	C2	H9	106.695	H10	C3	H11	106.317
H12	N4	H13	106.232

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.708
2	C	0.991
3	C	0.853
4	N	-0.123
5	H	-0.249
6	H	-0.233
7	H	-0.233
8	H	-0.404
9	H	-0.404
10	H	-0.408
11	H	-0.408
12	H	-0.045
13	H	-0.045

	x	y	z	Total
	-0.071	1.411	0.000	1.413
CHELPG
AIM
ESP

	x	y	z
x	7.964	0.700	0.000
y	0.700	7.719	0.000
z	0.000	0.000	6.659

<r²>	112.653
(<r²>)^1/2	10.614

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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