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	hartrees
Energy at 0K	-174.433370
Energy at 298.15K	-174.443812
HF Energy	-174.433370
Nuclear repulsion energy	130.841910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3348	1.55
2	A'	3123	3014	29.92
3	A'	3036	2930	36.11
4	A'	3024	2918	62.01
5	A'	3014	2909	13.32
6	A'	1649	1592	16.74
7	A'	1480	1428	4.73
8	A'	1466	1415	1.14
9	A'	1457	1406	0.13
10	A'	1393	1344	0.96
11	A'	1387	1339	7.70
12	A'	1309	1263	11.70
13	A'	1147	1107	2.71
14	A'	1109	1070	18.17
15	A'	1055	1018	0.09
16	A'	927	894	121.73
17	A'	859	828	60.09
18	A'	447	431	2.72
19	A'	262	253	3.27
20	A"	3548	3424	0.09
21	A"	3115	3006	46.66
22	A"	3074	2967	48.14
23	A"	3047	2940	1.29
24	A"	1468	1416	7.23
25	A"	1383	1334	0.45
26	A"	1311	1265	0.69
27	A"	1229	1186	0.06
28	A"	1032	996	0.00
29	A"	856	826	1.45
30	A"	748	722	3.37
31	A"	314	303	40.27
32	A"	230	222	3.90
33	A"	134	129	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.420	1.301	0.000
C2	0.000	0.745	0.000
C3	-0.054	-0.785	0.000
N4	-1.382	-1.388	0.000
H5	1.427	2.402	0.000
H6	1.982	0.966	0.888
H7	1.982	0.966	-0.888
H8	-0.549	1.122	0.883
H9	-0.549	1.122	-0.883
H10	0.494	-1.168	-0.880
H11	0.494	-1.168	0.880
H12	-1.904	-1.046	-0.809
H13	-1.904	-1.046	0.809

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5251	2.5539	3.8831	1.1011	1.1029	1.1029	2.1660	2.1660	2.7799	2.7799	4.1492	4.1492
C2	1.5251		1.5311	2.5414	2.1863	2.1829	2.1829	1.1062	1.1062	2.1635	2.1635	2.7369	2.7369
C3	2.5539	1.5311		1.4583	3.5138	2.8279	2.8279	2.1594	2.1594	1.1053	1.1053	2.0367	2.0367
N4	3.8831	2.5414	1.4583		4.7167	4.2000	4.2000	2.7879	2.7879	2.0837	2.0837	1.0224	1.0224
H5	1.1011	2.1863	3.5138	4.7167		1.7774	1.7774	2.5144	2.5144	3.7933	3.7933	4.8620	4.8620
H6	1.1029	2.1829	2.8279	4.2000	1.7774		1.7764	2.5361	3.0933	3.1452	2.6013	4.6937	4.3767
H7	1.1029	2.1829	2.8279	4.2000	1.7774	1.7764		3.0933	2.5361	2.6013	3.1452	4.3767	4.6937
H8	2.1660	1.1062	2.1594	2.7879	2.5144	2.5361	3.0933		1.7659	3.0732	2.5173	3.0662	2.5579
H9	2.1660	1.1062	2.1594	2.7879	2.5144	3.0933	2.5361	1.7659		2.5173	3.0732	2.5579	3.0662
H10	2.7799	2.1635	1.1053	2.0837	3.7933	3.1452	2.6013	3.0732	2.5173		1.7597	2.4029	2.9365
H11	2.7799	2.1635	1.1053	2.0837	3.7933	2.6013	3.1452	2.5173	3.0732	1.7597		2.9365	2.4029
H12	4.1492	2.7369	2.0367	1.0224	4.8620	4.6937	4.3767	3.0662	2.5579	2.4029	2.9365		1.6190
H13	4.1492	2.7369	2.0367	1.0224	4.8620	4.3767	4.6937	2.5579	3.0662	2.9365	2.4029	1.6190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.367	C1	C2	H8	109.782
C1	C2	H9	109.782	C2	C1	H5	111.695
C2	C1	H6	111.316	C2	C1	H7	111.316
C2	C3	N4	116.428	C2	C3	H10	109.229
C2	C3	H11	109.229	C3	C2	H8	108.857
C3	C2	H9	108.857	C3	N4	H12	109.111
C3	N4	H13	109.111	N4	C3	H10	107.948
N4	C3	H11	107.948	H5	C1	H6	107.500
H5	C1	H7	107.500	H6	C1	H7	107.290
H8	C2	H9	105.919	H10	C3	H11	105.507
H12	N4	H13	104.697

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

using model chemistry: B3PW91/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	-0.089
2	C	-0.118
3	C	-0.000
4	N	-0.213
5	H	0.039
6	H	0.042
7	H	0.042
8	H	0.027
9	H	0.027
10	H	0.038
11	H	0.038
12	H	0.083
13	H	0.083

	x	y	z	Total
	-0.246	1.272	0.000	1.295
CHELPG
AIM
ESP

	x	y	z
x	6.834	0.562	0.000
y	0.562	6.303	0.000
z	0.000	0.000	5.906

<r²>	112.775
(<r²>)^1/2	10.620

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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