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	hartrees
Energy at 0K	-174.304025
Energy at 298.15K
HF Energy	-174.094462
Nuclear repulsion energy	130.969820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3536	0.89
2	A'	3150	3150	36.27
3	A'	3071	3071	74.70
4	A'	3067	3067	13.94
5	A'	3053	3053	22.80
6	A'	1687	1687	32.46
7	A'	1535	1535	5.98
8	A'	1521	1521	1.00
9	A'	1511	1511	0.02
10	A'	1438	1438	3.29
11	A'	1420	1420	6.96
12	A'	1344	1344	7.21
13	A'	1150	1150	2.63
14	A'	1106	1106	21.09
15	A'	1047	1047	0.39
16	A'	917	917	71.00
17	A'	833	833	144.76
18	A'	450	450	3.79
19	A'	269	269	4.79
20	A"	3632	3632	1.06
21	A"	3144	3144	64.95
22	A"	3119	3119	35.61
23	A"	3087	3087	4.64
24	A"	1527	1527	8.32
25	A"	1400	1400	0.14
26	A"	1340	1340	0.46
27	A"	1259	1259	0.01
28	A"	1041	1041	0.07
29	A"	871	871	1.32
30	A"	754	754	1.25
31	A"	281	281	46.92
32	A"	229	229	8.85
33	A"	133	133	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.294	0.000
C2	0.000	0.753	0.000
C3	-0.054	-0.778	0.000
N4	-1.388	-1.380	0.000
H5	1.444	2.386	0.000
H6	1.979	0.954	0.882
H7	1.979	0.954	-0.882
H8	-0.539	1.128	0.878
H9	-0.539	1.128	-0.878
H10	0.481	-1.159	-0.876
H11	0.481	-1.159	0.876
H12	-1.916	-1.092	-0.817
H13	-1.916	-1.092	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5294	2.5493	3.8854	1.0918	1.0931	1.0931	2.1627	2.1627	2.7730	2.7730	4.1901	4.1901
C2	1.5294		1.5327	2.5453	2.1798	2.1758	2.1758	1.0959	1.0959	2.1579	2.1579	2.7824	2.7824
C3	2.5493	1.5327		1.4635	3.5011	2.8127	2.8127	2.1538	2.1538	1.0945	1.0945	2.0572	2.0572
N4	3.8854	2.5453	1.4635		4.7123	4.1906	4.1906	2.7894	2.7894	2.0753	2.0753	1.0146	1.0146
H5	1.0918	2.1798	3.5011	4.7123		1.7647	1.7647	2.5075	2.5075	3.7769	3.7769	4.9043	4.9043
H6	1.0931	2.1758	2.8127	4.1906	1.7647		1.7649	2.5236	3.0769	3.1309	2.5905	4.7158	4.3994
H7	1.0931	2.1758	2.8127	4.1906	1.7647	1.7649		3.0769	2.5236	2.5905	3.1309	4.3994	4.7158
H8	2.1627	1.0959	2.1538	2.7894	2.5075	2.5236	3.0769		1.7556	3.0570	2.5039	3.1135	2.6124
H9	2.1627	1.0959	2.1538	2.7894	2.5075	3.0769	2.5236	1.7556		2.5039	3.0570	2.6124	3.1135
H10	2.7730	2.1579	1.0945	2.0753	3.7769	3.1309	2.5905	3.0570	2.5039		1.7518	2.3978	2.9347
H11	2.7730	2.1579	1.0945	2.0753	3.7769	2.5905	3.1309	2.5039	3.0570	1.7518		2.9347	2.3978
H12	4.1901	2.7824	2.0572	1.0146	4.9043	4.7158	4.3994	3.1135	2.6124	2.3978	2.9347		1.6342
H13	4.1901	2.7824	2.0572	1.0146	4.9043	4.3994	4.7158	2.6124	3.1135	2.9347	2.3978	1.6342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.723	C1	C2	H8	109.828
C1	C2	H9	109.828	C2	C1	H5	111.442
C2	C1	H6	111.040	C2	C1	H7	111.040
C2	C3	N4	116.297	C2	C3	H10	109.311
C2	C3	H11	109.311	C3	C2	H8	108.907
C3	C2	H9	108.907	C3	N4	H12	110.927
C3	N4	H13	110.927	N4	C3	H10	107.574
N4	C3	H11	107.574	H5	C1	H6	107.744
H5	C1	H7	107.744	H6	C1	H7	107.660
H8	C2	H9	106.444	H10	C3	H11	106.313
H12	N4	H13	107.290

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

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