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	hartrees
Energy at 0K	-172.323865
Energy at 298.15K	-172.334460
HF Energy	-172.323865
Nuclear repulsion energy	130.871783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3320	0.27
2	A'	3255	2948	42.12
3	A'	3211	2908	52.04
4	A'	3193	2892	7.93
5	A'	3190	2888	34.14
6	A'	1846	1672	25.44
7	A'	1676	1518	6.71
8	A'	1663	1506	1.36
9	A'	1652	1496	0.21
10	A'	1575	1426	7.17
11	A'	1518	1375	1.84
12	A'	1465	1326	1.77
13	A'	1224	1109	1.91
14	A'	1125	1019	10.18
15	A'	1052	953	2.59
16	A'	947	857	47.92
17	A'	752	681	302.04
18	A'	473	428	2.78
19	A'	287	260	4.28
20	A"	3764	3408	0.35
21	A"	3261	2953	101.31
22	A"	3243	2937	0.31
23	A"	3213	2910	1.56
24	A"	1674	1516	8.62
25	A"	1505	1363	0.25
26	A"	1454	1317	0.12
27	A"	1363	1235	0.00
28	A"	1124	1018	0.23
29	A"	944	855	1.58
30	A"	807	731	3.30
31	A"	301	272	56.94
32	A"	241	219	6.23
33	A"	141	128	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	1.284	0.000
C2	0.000	0.760	0.000
C3	-0.051	-0.781	0.000
N4	-1.407	-1.355	0.000
H5	1.472	2.368	0.000
H6	1.981	0.935	0.878
H7	1.981	0.935	-0.878
H8	-0.525	1.131	0.875
H9	-0.525	1.131	-0.875
H10	0.471	-1.158	-0.872
H11	0.471	-1.158	0.872
H12	-1.932	-1.140	-0.829
H13	-1.932	-1.140	0.829

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5402	2.5522	3.8875	1.0839	1.0851	1.0851	2.1642	2.1642	2.7717	2.7717	4.2417	4.2417
C2	1.5402		1.5422	2.5396	2.1803	2.1739	2.1739	1.0861	1.0861	2.1591	2.1591	2.8338	2.8338
C3	2.5522	1.5422		1.4721	3.4983	2.8007	2.8007	2.1564	2.1564	1.0837	1.0837	2.0871	2.0871
N4	3.8875	2.5396	1.4721		4.7059	4.1818	4.1818	2.7788	2.7788	2.0792	2.0792	1.0045	1.0045
H5	1.0839	2.1803	3.4983	4.7059		1.7560	1.7560	2.5072	2.5072	3.7681	3.7681	4.9583	4.9583
H6	1.0851	2.1739	2.8007	4.1818	1.7560		1.7569	2.5138	3.0650	3.1188	2.5811	4.7468	4.4295
H7	1.0851	2.1739	2.8007	4.1818	1.7560	1.7569		3.0650	2.5138	2.5811	3.1188	4.4295	4.7468
H8	2.1642	1.0861	2.1564	2.7788	2.5072	2.5138	3.0650		1.7501	3.0475	2.4969	3.1687	2.6723
H9	2.1642	1.0861	2.1564	2.7788	2.5072	3.0650	2.5138	1.7501		2.4969	3.0475	2.6723	3.1687
H10	2.7717	2.1591	1.0837	2.0792	3.7681	3.1188	2.5811	3.0475	2.4969		1.7444	2.4035	2.9440
H11	2.7717	2.1591	1.0837	2.0792	3.7681	2.5811	3.1188	2.4969	3.0475	1.7444		2.9440	2.4035
H12	4.2417	2.8338	2.0871	1.0045	4.9583	4.7468	4.4295	3.1687	2.6723	2.4035	2.9440		1.6570
H13	4.2417	2.8338	2.0871	1.0045	4.9583	4.4295	4.7468	2.6723	3.1687	2.9440	2.4035	1.6570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.783	C1	C2	H8	109.778
C1	C2	H9	109.778	C2	C1	H5	111.185
C2	C1	H6	110.605	C2	C1	H7	110.605
C2	C3	N4	114.792	C2	C3	H10	109.374
C2	C3	H11	109.374	C3	C2	H8	109.021
C3	C2	H9	109.021	C3	N4	H12	113.517
C3	N4	H13	113.517	N4	C3	H10	107.919
N4	C3	H11	107.919	H5	C1	H6	108.114
H5	C1	H7	108.114	H6	C1	H7	108.109
H8	C2	H9	107.350	H10	C3	H11	107.189
H12	N4	H13	111.143

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

using model chemistry: HF/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	-0.592
2	C	-0.451
3	C	-0.179
4	N	-0.786
5	H	0.204
6	H	0.199
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.212
11	H	0.212
12	H	0.292
13	H	0.292

	x	y	z	Total
	-0.216	1.406	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	5.713	0.466	0.000
y	0.466	5.007	0.000
z	0.000	0.000	5.205

<r²>	113.525
(<r²>)^1/2	10.655

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

using model chemistry: HF/3-21G

States and conformations

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