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	hartrees
Energy at 0K	-173.283893
Energy at 298.15K	-173.294189
HF Energy	-173.283893
Nuclear repulsion energy	129.440147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3248	6.04
2	A'	3053	3025	29.39
3	A'	2977	2950	42.80
4	A'	2970	2943	39.42
5	A'	2959	2932	3.87
6	A'	1675	1660	15.58
7	A'	1523	1509	7.11
8	A'	1502	1489	1.69
9	A'	1487	1473	0.91
10	A'	1408	1395	8.26
11	A'	1354	1341	0.92
12	A'	1306	1294	1.51
13	A'	1116	1106	0.84
14	A'	1056	1046	2.17
15	A'	998	989	1.21
16	A'	870	862	38.88
17	A'	697	690	234.66
18	A'	431	427	3.36
19	A'	251	248	5.53
20	A"	3378	3347	3.78
21	A"	3049	3021	57.58
22	A"	3021	2993	22.37
23	A"	2991	2964	0.36
24	A"	1520	1507	10.21
25	A"	1371	1358	1.09
26	A"	1319	1307	0.68
27	A"	1236	1225	0.30
28	A"	1034	1025	0.09
29	A"	855	847	2.55
30	A"	738	731	5.15
31	A"	312	309	57.33
32	A"	223	221	6.04
33	A"	133	132	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	1.291	0.000
C2	0.000	0.768	0.000
C3	-0.054	-0.784	0.000
N4	-1.413	-1.387	0.000
H5	1.488	2.394	0.000
H6	1.994	0.929	0.894
H7	1.994	0.929	-0.894
H8	-0.538	1.144	0.893
H9	-0.538	1.144	-0.893
H10	0.485	-1.161	-0.890
H11	0.485	-1.161	0.890
H12	-1.940	-1.082	-0.838
H13	-1.940	-1.082	0.838

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5454	2.5651	3.9235	1.1039	1.1054	1.1054	2.1880	2.1880	2.7828	2.7828	4.2258	4.2258
C2	1.5454		1.5532	2.5773	2.2039	2.1915	2.1915	1.1081	1.1081	2.1795	2.1795	2.8092	2.8092
C3	2.5651	1.5532		1.4870	3.5324	2.8160	2.8160	2.1791	2.1791	1.1066	1.1066	2.0858	2.0858
N4	3.9235	2.5773	1.4870		4.7659	4.2161	4.2161	2.8232	2.8232	2.1086	2.1086	1.0363	1.0363
H5	1.1039	2.2039	3.5324	4.7659		1.7896	1.7896	2.5422	2.5422	3.7998	3.7998	4.9537	4.9537
H6	1.1054	2.1915	2.8160	4.2161	1.7896		1.7885	2.5410	3.1066	3.1353	2.5783	4.7464	4.4192
H7	1.1054	2.1915	2.8160	4.2161	1.7896	1.7885		3.1066	2.5410	2.5783	3.1353	4.4192	4.7464
H8	2.1880	1.1081	2.1791	2.8232	2.5422	2.5410	3.1066		1.7861	3.0885	2.5219	3.1498	2.6317
H9	2.1880	1.1081	2.1791	2.8232	2.5422	3.1066	2.5410	1.7861		2.5219	3.0885	2.6317	3.1498
H10	2.7828	2.1795	1.1066	2.1086	3.7998	3.1353	2.5783	3.0885	2.5219		1.7796	2.4273	2.9793
H11	2.7828	2.1795	1.1066	2.1086	3.7998	2.5783	3.1353	2.5219	3.0885	1.7796		2.9793	2.4273
H12	4.2258	2.8092	2.0858	1.0363	4.9537	4.7464	4.4192	3.1498	2.6317	2.4273	2.9793		1.6769
H13	4.2258	2.8092	2.0858	1.0363	4.9537	4.4192	4.7464	2.6317	3.1498	2.9793	2.4273	1.6769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.754	C1	C2	H8	109.995
C1	C2	H9	109.995	C2	C1	H5	111.492
C2	C1	H6	110.427	C2	C1	H7	110.427
C2	C3	N4	115.915	C2	C3	H10	108.893
C2	C3	H11	108.893	C3	C2	H8	108.786
C3	C2	H9	108.786	C3	N4	H12	110.220
C3	N4	H13	110.220	N4	C3	H10	107.879
N4	C3	H11	107.879	H5	C1	H6	108.197
H5	C1	H7	108.197	H6	C1	H7	107.987
H8	C2	H9	107.410	H10	C3	H11	107.036
H12	N4	H13	108.010

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

using model chemistry: PBEPBE/3-21G

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	-0.599
2	C	-0.431
3	C	-0.267
4	N	-0.633
5	H	0.203
6	H	0.201
7	H	0.201
8	H	0.193
9	H	0.193
10	H	0.209
11	H	0.209
12	H	0.260
13	H	0.260

	x	y	z	Total
	-0.291	1.446	0.000	1.475
CHELPG
AIM
ESP

	x	y	z
x	6.259	0.652	0.000
y	0.652	5.532	0.000
z	0.000	0.000	5.470

<r²>	114.781
(<r²>)^1/2	10.714

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

using model chemistry: PBEPBE/3-21G

States and conformations

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