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	hartrees
Energy at 0K	-173.472567
Energy at 298.15K	-173.482941
HF Energy	-173.472567
Nuclear repulsion energy	130.256687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3295	1.49
2	A'	3125	3004	30.04
3	A'	3052	2933	66.17
4	A'	3047	2929	12.77
5	A'	3037	2919	6.86
6	A'	1722	1655	20.69
7	A'	1564	1503	8.45
8	A'	1546	1486	2.14
9	A'	1532	1473	0.76
10	A'	1453	1397	9.78
11	A'	1400	1346	1.02
12	A'	1351	1299	0.79
13	A'	1147	1102	1.49
14	A'	1085	1043	5.07
15	A'	1024	984	1.11
16	A'	896	861	37.03
17	A'	686	659	275.66
18	A'	444	427	4.01
19	A'	261	251	5.40
20	A"	3529	3392	0.42
21	A"	3122	3001	63.46
22	A"	3098	2978	17.66
23	A"	3069	2950	0.49
24	A"	1561	1501	10.69
25	A"	1405	1351	0.55
26	A"	1356	1304	0.39
27	A"	1270	1221	0.18
28	A"	1059	1018	0.23
29	A"	879	845	2.20
30	A"	756	727	5.38
31	A"	303	291	57.41
32	A"	227	218	6.88
33	A"	137	131	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	1.287	0.000
C2	0.000	0.763	0.000
C3	-0.053	-0.780	0.000
N4	-1.404	-1.371	0.000
H5	1.475	2.382	0.000
H6	1.985	0.931	0.888
H7	1.985	0.931	-0.888
H8	-0.533	1.138	0.886
H9	-0.533	1.138	-0.886
H10	0.482	-1.157	-0.882
H11	0.482	-1.157	0.882
H12	-1.934	-1.114	-0.836
H13	-1.934	-1.114	0.836

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5382	2.5535	3.8979	1.0962	1.0975	1.0975	2.1741	2.1741	2.7710	2.7710	4.2297	4.2297
C2	1.5382		1.5444	2.5554	2.1902	2.1808	2.1808	1.0997	1.0997	2.1671	2.1671	2.8222	2.8222
C3	2.5535	1.5444		1.4749	3.5124	2.8054	2.8054	2.1664	2.1664	1.0981	1.0981	2.0854	2.0854
N4	3.8979	2.5554	1.4749		4.7311	4.1925	4.1925	2.8000	2.8000	2.0931	2.0931	1.0231	1.0231
H5	1.0962	2.1902	3.5124	4.7311		1.7761	1.7761	2.5234	2.5234	3.7802	3.7802	4.9544	4.9544
H6	1.0975	2.1808	2.8054	4.1925	1.7761		1.7756	2.5268	3.0871	3.1226	2.5726	4.7448	4.4208
H7	1.0975	2.1808	2.8054	4.1925	1.7761	1.7756		3.0871	2.5268	2.5726	3.1226	4.4208	4.7448
H8	2.1741	1.0997	2.1664	2.8000	2.5234	2.5268	3.0871		1.7714	3.0692	2.5090	3.1619	2.6522
H9	2.1741	1.0997	2.1664	2.8000	2.5234	3.0871	2.5268	1.7714		2.5090	3.0692	2.6522	3.1619
H10	2.7710	2.1671	1.0981	2.0931	3.7802	3.1226	2.5726	3.0692	2.5090		1.7640	2.4166	2.9649
H11	2.7710	2.1671	1.0981	2.0931	3.7802	2.5726	3.1226	2.5090	3.0692	1.7640		2.9649	2.4166
H12	4.2297	2.8222	2.0854	1.0231	4.9544	4.7448	4.4208	3.1619	2.6522	2.4166	2.9649		1.6728
H13	4.2297	2.8222	2.0854	1.0231	4.9544	4.4208	4.7448	2.6522	3.1619	2.9649	2.4166	1.6728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.863	C1	C2	H8	109.900
C1	C2	H9	109.900	C2	C1	H5	111.376
C2	C1	H6	110.555	C2	C1	H7	110.555
C2	C3	N4	115.619	C2	C3	H10	109.022
C2	C3	H11	109.022	C3	C2	H8	108.880
C3	C2	H9	108.880	C3	N4	H12	111.922
C3	N4	H13	111.922	N4	C3	H10	107.981
N4	C3	H11	107.981	H5	C1	H6	108.126
H5	C1	H7	108.126	H6	C1	H7	107.986
H8	C2	H9	107.298	H10	C3	H11	106.874
H12	N4	H13	109.684

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

using model chemistry: B3PW91/3-21G

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	-0.620
2	C	-0.451
3	C	-0.260
4	N	-0.686
5	H	0.211
6	H	0.208
7	H	0.208
8	H	0.202
9	H	0.202
10	H	0.218
11	H	0.218
12	H	0.275
13	H	0.275

	x	y	z	Total
	-0.314	1.400	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	6.013	0.574	0.000
y	0.574	5.303	0.000
z	0.000	0.000	5.350

<r²>	113.662
(<r²>)^1/2	10.661

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

using model chemistry: B3PW91/3-21G

States and conformations

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