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	hartrees
Energy at 0K	-174.392731
Energy at 298.15K	-174.403064
HF Energy	-174.392731
Nuclear repulsion energy	130.467027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3399	2.86
2	A'	3055	3055	39.77
3	A'	2977	2977	47.76
4	A'	2964	2964	64.51
5	A'	2953	2953	6.96
6	A'	1638	1638	15.50
7	A'	1481	1481	1.77
8	A'	1465	1465	0.69
9	A'	1453	1453	0.14
10	A'	1380	1380	2.93
11	A'	1366	1366	3.36
12	A'	1300	1300	13.56
13	A'	1125	1125	6.10
14	A'	1062	1062	7.16
15	A'	1011	1011	2.25
16	A'	912	912	130.90
17	A'	836	836	48.16
18	A'	438	438	2.22
19	A'	260	260	2.96
20	A"	3481	3481	0.89
21	A"	3049	3049	63.56
22	A"	3011	3011	47.86
23	A"	2983	2983	1.11
24	A"	1472	1472	4.90
25	A"	1372	1372	0.29
26	A"	1301	1301	0.53
27	A"	1221	1221	0.01
28	A"	1021	1021	0.02
29	A"	846	846	1.21
30	A"	732	732	2.41
31	A"	299	299	38.88
32	A"	222	222	4.05
33	A"	123	123	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.435	1.296	0.000
C2	0.000	0.753	0.000
C3	-0.055	-0.786	0.000
N4	-1.396	-1.389	0.000
H5	1.453	2.394	0.000
H6	1.987	0.952	0.886
H7	1.987	0.952	-0.886
H8	-0.545	1.129	0.882
H9	-0.545	1.129	-0.882
H10	0.488	-1.167	-0.880
H11	0.488	-1.167	0.880
H12	-1.911	-1.038	-0.809
H13	-1.911	-1.038	0.809

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5347	2.5607	3.9025	1.0980	1.0995	1.0995	2.1737	2.1737	2.7823	2.7823	4.1592	4.1592
C2	1.5347		1.5397	2.5570	2.1921	2.1848	2.1848	1.1025	1.1025	2.1675	2.1675	2.7408	2.7408
C3	2.5607	1.5397		1.4705	3.5196	2.8242	2.8242	2.1643	2.1643	1.1020	1.1020	2.0398	2.0398
N4	3.9025	2.5570	1.4705		4.7363	4.2086	4.2086	2.8009	2.8009	2.0909	2.0909	1.0209	1.0209
H5	1.0980	2.1921	3.5196	4.7363		1.7752	1.7752	2.5236	2.5236	3.7933	3.7933	4.8733	4.8733
H6	1.0995	2.1848	2.8242	4.2086	1.7752		1.7727	2.5378	3.0930	3.1399	2.5958	4.6931	4.3770
H7	1.0995	2.1848	2.8242	4.2086	1.7752	1.7727		3.0930	2.5378	2.5958	3.1399	4.3770	4.6931
H8	2.1737	1.1025	2.1643	2.8009	2.5236	2.5378	3.0930		1.7635	3.0726	2.5173	3.0692	2.5628
H9	2.1737	1.1025	2.1643	2.8009	2.5236	3.0930	2.5378	1.7635		2.5173	3.0726	2.5628	3.0692
H10	2.7823	2.1675	1.1020	2.0909	3.7933	3.1399	2.5958	3.0726	2.5173		1.7603	2.4027	2.9360
H11	2.7823	2.1675	1.1020	2.0909	3.7933	2.5958	3.1399	2.5173	3.0726	1.7603		2.9360	2.4027
H12	4.1592	2.7408	2.0398	1.0209	4.8733	4.6931	4.3770	3.0692	2.5628	2.4027	2.9360		1.6173
H13	4.1592	2.7408	2.0398	1.0209	4.8733	4.3770	4.6931	2.5628	3.0692	2.9360	2.4027	1.6173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.796	C1	C2	H8	109.943
C1	C2	H9	109.943	C2	C1	H5	111.670
C2	C1	H6	111.001	C2	C1	H7	111.001
C2	C3	N4	116.282	C2	C3	H10	109.145
C2	C3	H11	109.145	C3	C2	H8	108.861
C3	C2	H9	108.861	C3	N4	H12	108.571
C3	N4	H13	108.571	N4	C3	H10	107.885
N4	C3	H11	107.885	H5	C1	H6	107.769
H5	C1	H7	107.769	H6	C1	H7	107.448
H8	C2	H9	106.214	H10	C3	H11	106.014
H12	N4	H13	104.765

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.381
2	C	-0.178
3	C	-0.122
4	N	-0.509
5	H	0.116
6	H	0.118
7	H	0.118
8	H	0.092
9	H	0.092
10	H	0.105
11	H	0.105
12	H	0.222
13	H	0.222

	x	y	z	Total
	-0.186	1.300	0.000	1.313
CHELPG
AIM
ESP

	x	y	z
x	6.882	0.655	0.000
y	0.655	6.371	0.000
z	0.000	0.000	5.928

<r²>	113.349
(<r²>)^1/2	10.647

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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