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	hartrees
Energy at 0K	-173.420176
Energy at 298.15K	-173.430551
HF Energy	-173.420176
Nuclear repulsion energy	130.720256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3300	1.04
2	A'	3151	3015	28.37
3	A'	3075	2942	68.52
4	A'	3071	2938	10.26
5	A'	3062	2929	4.10
6	A'	1726	1651	21.32
7	A'	1569	1501	8.42
8	A'	1551	1484	2.17
9	A'	1538	1472	0.72
10	A'	1459	1396	9.94
11	A'	1406	1345	1.20
12	A'	1355	1296	0.84
13	A'	1151	1101	1.73
14	A'	1093	1046	5.90
15	A'	1032	987	1.02
16	A'	902	863	35.49
17	A'	684	655	278.75
18	A'	445	425	4.38
19	A'	257	246	5.62
20	A"	3552	3399	0.21
21	A"	3147	3010	61.41
22	A"	3123	2988	17.38
23	A"	3095	2961	0.17
24	A"	1567	1499	11.00
25	A"	1407	1346	0.60
26	A"	1359	1300	0.40
27	A"	1273	1218	0.13
28	A"	1060	1014	0.24
29	A"	880	842	2.12
30	A"	759	726	4.90
31	A"	301	288	56.71
32	A"	228	218	7.70
33	A"	137	131	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	1.274	0.000
C2	0.000	0.762	0.000
C3	-0.054	-0.775	0.000
N4	-1.404	-1.360	0.000
H5	1.485	2.366	0.000
H6	1.979	0.913	0.885
H7	1.979	0.913	-0.885
H8	-0.531	1.136	0.883
H9	-0.531	1.136	-0.883
H10	0.479	-1.151	-0.879
H11	0.479	-1.151	0.879
H12	-1.932	-1.106	-0.835
H13	-1.932	-1.106	0.835

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5337	2.5395	3.8800	1.0926	1.0941	1.0941	2.1692	2.1692	2.7552	2.7552	4.2150	4.2150
C2	1.5337		1.5388	2.5442	2.1852	2.1727	2.1727	1.0961	1.0961	2.1599	2.1599	2.8138	2.8138
C3	2.5395	1.5388		1.4707	3.4978	2.7868	2.7868	2.1592	2.1592	1.0947	1.0947	2.0812	2.0812
N4	3.8800	2.5442	1.4707		4.7139	4.1700	4.1700	2.7878	2.7878	2.0880	2.0880	1.0199	1.0199
H5	1.0926	2.1852	3.4978	4.7139		1.7711	1.7711	2.5205	2.5205	3.7625	3.7625	4.9415	4.9415
H6	1.0941	2.1727	2.7868	4.1700	1.7711		1.7700	2.5190	3.0777	3.1026	2.5520	4.7248	4.4009
H7	1.0941	2.1727	2.7868	4.1700	1.7711	1.7700		3.0777	2.5190	2.5520	3.1026	4.4009	4.7248
H8	2.1692	1.0961	2.1592	2.7878	2.5205	2.5190	3.0777		1.7665	3.0593	2.5004	3.1530	2.6442
H9	2.1692	1.0961	2.1592	2.7878	2.5205	3.0777	2.5190	1.7665		2.5004	3.0593	2.6442	3.1530
H10	2.7552	2.1599	1.0947	2.0880	3.7625	3.1026	2.5520	3.0593	2.5004		1.7589	2.4110	2.9580
H11	2.7552	2.1599	1.0947	2.0880	3.7625	2.5520	3.1026	2.5004	3.0593	1.7589		2.9580	2.4110
H12	4.2150	2.8138	2.0812	1.0199	4.9415	4.7248	4.4009	3.1530	2.6442	2.4110	2.9580		1.6698
H13	4.2150	2.8138	2.0812	1.0199	4.9415	4.4009	4.7248	2.6442	3.1530	2.9580	2.4110	1.6698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.489	C1	C2	H8	110.034
C1	C2	H9	110.034	C2	C1	H5	111.515
C2	C1	H6	110.434	C2	C1	H7	110.434
C2	C3	N4	115.413	C2	C3	H10	109.036
C2	C3	H11	109.036	C3	C2	H8	108.901
C3	C2	H9	108.901	C3	N4	H12	112.095
C3	N4	H13	112.095	N4	C3	H10	108.063
N4	C3	H11	108.063	H5	C1	H6	108.184
H5	C1	H7	108.184	H6	C1	H7	107.975
H8	C2	H9	107.381	H10	C3	H11	106.903
H12	N4	H13	109.885

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

using model chemistry: B1B95/3-21G

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	-0.609
2	C	-0.450
3	C	-0.253
4	N	-0.686
5	H	0.209
6	H	0.205
7	H	0.205
8	H	0.200
9	H	0.200
10	H	0.215
11	H	0.215
12	H	0.274
13	H	0.274

	x	y	z	Total
	-0.301	1.393	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	5.974	0.559	0.000
y	0.559	5.249	0.000
z	0.000	0.000	5.317

<r²>	112.850
(<r²>)^1/2	10.623

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

using model chemistry: B1B95/3-21G

States and conformations

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