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	hartrees
Energy at 0K	-174.451850
Energy at 298.15K	-174.462112
HF Energy	-174.451850
Nuclear repulsion energy	129.978250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3353	3.68
2	A'	3010	3001	39.72
3	A'	2952	2943	49.44
4	A'	2939	2930	52.78
5	A'	2926	2918	9.38
6	A'	1620	1615	17.32
7	A'	1476	1472	3.48
8	A'	1461	1457	1.02
9	A'	1449	1445	0.03
10	A'	1376	1372	3.00
11	A'	1351	1347	3.28
12	A'	1295	1292	7.66
13	A'	1102	1099	4.02
14	A'	1033	1030	6.69
15	A'	982	979	1.35
16	A'	882	880	108.74
17	A'	804	802	90.41
18	A'	428	427	2.38
19	A'	257	256	3.48
20	A"	3436	3426	0.67
21	A"	3003	2994	68.01
22	A"	2972	2963	38.97
23	A"	2943	2934	1.60
24	A"	1466	1462	5.97
25	A"	1353	1349	0.26
26	A"	1290	1287	0.69
27	A"	1212	1208	0.00
28	A"	1012	1009	0.00
29	A"	840	838	0.90
30	A"	730	728	2.23
31	A"	275	274	33.41
32	A"	214	214	6.25
33	A"	125	125	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.435	1.316	0.000
C2	0.000	0.756	0.000
C3	-0.052	-0.788	0.000
N4	-1.395	-1.405	0.000
H5	1.438	2.413	0.000
H6	1.992	0.982	0.886
H7	1.992	0.982	-0.886
H8	-0.545	1.130	0.881
H9	-0.545	1.130	-0.881
H10	0.489	-1.169	-0.879
H11	0.489	-1.169	0.879
H12	-1.923	-1.086	-0.815
H13	-1.923	-1.086	0.815

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5402	2.5763	3.9257	1.0971	1.0984	1.0984	2.1749	2.1749	2.8004	2.8004	4.2084	4.2084
C2	1.5402		1.5453	2.5724	2.1937	2.1917	2.1917	1.1011	1.1011	2.1721	2.1721	2.7853	2.7853
C3	2.5763	1.5453		1.4779	3.5308	2.8453	2.8453	2.1672	2.1672	1.1001	1.1001	2.0625	2.0625
N4	3.9257	2.5724	1.4779		4.7542	4.2372	4.2372	2.8149	2.8149	2.0921	2.0921	1.0223	1.0223
H5	1.0971	2.1937	3.5308	4.7542		1.7718	1.7718	2.5208	2.5208	3.8084	3.8084	4.9199	4.9199
H6	1.0984	2.1917	2.8453	4.2372	1.7718		1.7717	2.5411	3.0950	3.1625	2.6242	4.7433	4.4282
H7	1.0984	2.1917	2.8453	4.2372	1.7718	1.7717		3.0950	2.5411	2.6242	3.1625	4.4282	4.7433
H8	2.1749	1.1011	2.1672	2.8149	2.5208	2.5411	3.0950		1.7620	3.0741	2.5203	3.1125	2.6104
H9	2.1749	1.1011	2.1672	2.8149	2.5208	3.0950	2.5411	1.7620		2.5203	3.0741	2.6104	3.1125
H10	2.8004	2.1721	1.1001	2.0921	3.8084	3.1625	2.6242	3.0741	2.5203		1.7583	2.4138	2.9486
H11	2.8004	2.1721	1.1001	2.0921	3.8084	2.6242	3.1625	2.5203	3.0741	1.7583		2.9486	2.4138
H12	4.2084	2.7853	2.0625	1.0223	4.9199	4.7433	4.4282	3.1125	2.6104	2.4138	2.9486		1.6309
H13	4.2084	2.7853	2.0625	1.0223	4.9199	4.4282	4.7433	2.6104	3.1125	2.9486	2.4138	1.6309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.231	C1	C2	H8	109.742
C1	C2	H9	109.742	C2	C1	H5	111.462
C2	C1	H6	111.226	C2	C1	H7	111.226
C2	C3	N4	116.601	C2	C3	H10	109.233
C2	C3	H11	109.233	C3	C2	H8	108.801
C3	C2	H9	108.801	C3	N4	H12	109.823
C3	N4	H13	109.823	N4	C3	H10	107.586
N4	C3	H11	107.586	H5	C1	H6	107.609
H5	C1	H7	107.609	H6	C1	H7	107.512
H8	C2	H9	106.279	H10	C3	H11	106.093
H12	N4	H13	105.811

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

using model chemistry: BLYP/cc-pVTZ

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	-0.285
2	C	-0.124
3	C	-0.072
4	N	-0.301
5	H	0.089
6	H	0.084
7	H	0.084
8	H	0.065
9	H	0.065
10	H	0.080
11	H	0.080
12	H	0.118
13	H	0.118

	x	y	z	Total
	-0.192	1.243	0.000	1.257
CHELPG
AIM
ESP

	x	y	z
x	7.843	0.758	0.000
y	0.758	7.452	0.000
z	0.000	0.000	6.616

<r²>	115.132
(<r²>)^1/2	10.730

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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