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	hartrees
Energy at 0K	-172.019365
Energy at 298.15K	-172.029613
HF Energy	-171.948426
Nuclear repulsion energy	128.704096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3537	15.16
2	A'	3526	3526	2.22
3	A'	3376	3376	10.28
4	A'	3370	3370	0.13
5	A'	3353	3353	2.79
6	A'	1894	1894	4.64
7	A'	1724	1724	1.39
8	A'	1703	1703	0.52
9	A'	1680	1680	0.29
10	A'	1604	1604	0.09
11	A'	1554	1554	0.82
12	A'	1456	1456	19.41
13	A'	1277	1277	11.35
14	A'	1185	1185	2.20
15	A'	1145	1145	6.56
16	A'	1055	1055	55.15
17	A'	949	949	14.98
18	A'	453	453	3.19
19	A'	276	276	3.25
20	A"	3723	3723	16.76
21	A"	3528	3528	3.44
22	A"	3491	3491	5.26
23	A"	3477	3477	0.40
24	A"	1715	1715	2.93
25	A"	1534	1534	1.14
26	A"	1450	1450	0.20
27	A"	1378	1378	0.31
28	A"	1140	1140	0.40
29	A"	941	941	2.38
30	A"	805	805	3.91
31	A"	313	313	49.10
32	A"	226	226	3.48
33	A"	114	114	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	1.305	0.000
C2	0.000	0.763	0.000
C3	-0.043	-0.804	0.000
N4	-1.430	-1.414	0.000
H5	1.462	2.405	0.000
H6	1.999	0.957	0.891
H7	1.999	0.957	-0.891
H8	-0.534	1.140	0.889
H9	-0.534	1.140	-0.889
H10	0.489	-1.183	-0.892
H11	0.489	-1.183	0.892
H12	-1.922	-0.961	-0.821
H13	-1.922	-0.961	0.821

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5544	2.5880	3.9654	1.1000	1.0999	1.0999	2.1863	2.1863	2.8149	2.8149	4.1500	4.1500
C2	1.5544		1.5673	2.6039	2.1988	2.1976	2.1976	1.1037	1.1037	2.1953	2.1953	2.7087	2.7087
C3	2.5880	1.5673		1.5154	3.5445	2.8402	2.8402	2.1936	2.1936	1.1053	1.1053	2.0569	2.0569
N4	3.9654	2.6039	1.5154		4.7901	4.2633	4.2633	2.8486	2.8486	2.1285	2.1285	1.0591	1.0591
H5	1.1000	2.1988	3.5445	4.7901		1.7833	1.7833	2.5245	2.5245	3.8233	3.8233	4.8426	4.8426
H6	1.0999	2.1976	2.8402	4.2633	1.7833		1.7823	2.5398	3.1017	3.1692	2.6197	4.6890	4.3657
H7	1.0999	2.1976	2.8402	4.2633	1.7833	1.7823		3.1017	2.5398	2.6197	3.1692	4.3657	4.6890
H8	2.1863	1.1037	2.1936	2.8486	2.5245	2.5398	3.1017		1.7785	3.1007	2.5378	3.0438	2.5186
H9	2.1863	1.1037	2.1936	2.8486	2.5245	3.1017	2.5398	1.7785		2.5378	3.1007	2.5186	3.0438
H10	2.8149	2.1953	1.1053	2.1285	3.8233	3.1692	2.6197	3.1007	2.5378		1.7846	2.4217	2.9658
H11	2.8149	2.1953	1.1053	2.1285	3.8233	2.6197	3.1692	2.5378	3.1007	1.7846		2.9658	2.4217
H12	4.1500	2.7087	2.0569	1.0591	4.8426	4.6890	4.3657	3.0438	2.5186	2.4217	2.9658		1.6426
H13	4.1500	2.7087	2.0569	1.0591	4.8426	4.3657	4.6890	2.5186	3.0438	2.9658	2.4217	1.6426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.993	C1	C2	H8	109.501
C1	C2	H9	109.501	C2	C1	H5	110.693
C2	C1	H6	110.606	C2	C1	H7	110.606
C2	C3	N4	115.268	C2	C3	H10	109.230
C2	C3	H11	109.230	C3	C2	H8	109.189
C3	C2	H9	109.189	C3	N4	H12	104.665
C3	N4	H13	104.665	N4	C3	H10	107.593
N4	C3	H11	107.593	H5	C1	H6	108.307
H5	C1	H7	108.307	H6	C1	H7	108.232
H8	C2	H9	107.355	H10	C3	H11	107.665
H12	N4	H13	101.696

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

using model chemistry: B2PLYP/STO-3G

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	-0.199
2	C	-0.123
3	C	-0.054
4	N	-0.355
5	H	0.068
6	H	0.067
7	H	0.067
8	H	0.058
9	H	0.058
10	H	0.068
11	H	0.068
12	H	0.140
13	H	0.140

	x	y	z	Total
	0.015	1.712	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	3.446	0.253	0.000
y	0.253	2.815	0.000
z	0.000	0.000	3.084

<r²>	114.790
(<r²>)^1/2	10.714

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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