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	hartrees
Energy at 0K	-173.535818
Energy at 298.15K	-173.546157
HF Energy	-173.535818
Nuclear repulsion energy	131.468404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3342	1.34
2	A'	3066	3033	16.99
3	A'	2968	2935	26.29
4	A'	2945	2913	62.94
5	A'	2935	2903	5.80
6	A'	1574	1556	18.70
7	A'	1411	1395	7.54
8	A'	1393	1377	1.61
9	A'	1382	1367	0.15
10	A'	1335	1320	2.22
11	A'	1321	1306	11.97
12	A'	1246	1232	6.19
13	A'	1143	1131	5.79
14	A'	1103	1091	13.46
15	A'	1061	1049	0.17
16	A'	884	874	79.54
17	A'	829	820	119.70
18	A'	443	438	4.25
19	A'	249	246	4.47
20	A"	3461	3423	0.02
21	A"	3047	3014	27.03
22	A"	2997	2964	41.29
23	A"	2970	2938	0.61
24	A"	1395	1380	10.89
25	A"	1323	1309	0.87
26	A"	1253	1239	0.90
27	A"	1176	1164	0.07
28	A"	990	979	0.08
29	A"	820	811	1.72
30	A"	727	719	5.03
31	A"	315	311	40.56
32	A"	225	222	5.44
33	A"	138	137	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.414	1.272	0.000
C2	0.000	0.743	0.000
C3	-0.059	-0.772	0.000
N4	-1.375	-1.366	0.000
H5	1.453	2.380	0.000
H6	1.974	0.918	0.893
H7	1.974	0.918	-0.893
H8	-0.556	1.122	0.889
H9	-0.556	1.122	-0.889
H10	0.502	-1.156	-0.884
H11	0.502	-1.156	0.884
H12	-1.901	-1.020	-0.817
H13	-1.901	-1.020	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5101	2.5197	3.8387	1.1086	1.1115	1.1115	2.1672	2.1672	2.7400	2.7400	4.1124	4.1124
C2	1.5101		1.5160	2.5172	2.1888	2.1733	2.1733	1.1154	1.1154	2.1539	2.1539	2.7183	2.7183
C3	2.5197	1.5160		1.4432	3.4958	2.7903	2.7903	2.1509	2.1509	1.1156	1.1156	2.0298	2.0298
N4	3.8387	2.5172	1.4432		4.6931	4.1501	4.1501	2.7661	2.7661	2.0853	2.0853	1.0313	1.0313
H5	1.1086	2.1888	3.4958	4.6931		1.7904	1.7904	2.5317	2.5317	3.7665	3.7665	4.8452	4.8452
H6	1.1115	2.1733	2.7903	4.1501	1.7904		1.7859	2.5384	3.1014	3.1023	2.5428	4.6574	4.3329
H7	1.1115	2.1733	2.7903	4.1501	1.7904	1.7859		3.1014	2.5384	2.5428	3.1023	4.3329	4.6574
H8	2.1672	1.1154	2.1509	2.7661	2.5317	2.5384	3.1014		1.7780	3.0750	2.5122	3.0510	2.5305
H9	2.1672	1.1154	2.1509	2.7661	2.5317	3.1014	2.5384	1.7780		2.5122	3.0750	2.5305	3.0510
H10	2.7400	2.1539	1.1156	2.0853	3.7665	3.1023	2.5428	3.0750	2.5122		1.7687	2.4077	2.9474
H11	2.7400	2.1539	1.1156	2.0853	3.7665	2.5428	3.1023	2.5122	3.0750	1.7687		2.9474	2.4077
H12	4.1124	2.7183	2.0298	1.0313	4.8452	4.6574	4.3329	3.0510	2.5305	2.4077	2.9474		1.6338
H13	4.1124	2.7183	2.0298	1.0313	4.8452	4.3329	4.6574	2.5305	3.0510	2.9474	2.4077	1.6338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.745	C1	C2	H8	110.372
C1	C2	H9	110.372	C2	C1	H5	112.502
C2	C1	H6	111.085	C2	C1	H7	111.085
C2	C3	N4	116.540	C2	C3	H10	108.915
C2	C3	H11	108.915	C3	C2	H8	108.694
C3	C2	H9	108.694	C3	N4	H12	109.094
C3	N4	H13	109.094	N4	C3	H10	108.485
N4	C3	H11	108.485	H5	C1	H6	107.500
H5	C1	H7	107.500	H6	C1	H7	106.908
H8	C2	H9	105.700	H10	C3	H11	104.873
H12	N4	H13	104.763

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

using model chemistry: LSDA/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	-0.162
2	C	-0.148
3	C	-0.095
4	N	-0.195
5	H	0.062
6	H	0.065
7	H	0.065
8	H	0.046
9	H	0.046
10	H	0.059
11	H	0.059
12	H	0.100
13	H	0.100

	x	y	z	Total
	-0.306	1.231	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	7.147	0.555	0.000
y	0.555	6.553	0.000
z	0.000	0.000	6.165

<r²>	111.307
(<r²>)^1/2	10.550

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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