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	hartrees
Energy at 0K	-174.294354
Energy at 298.15K	-174.304832
HF Energy	-174.087556
Nuclear repulsion energy	131.100772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3519	1.20
2	A'	3161	3161	34.38
3	A'	3079	3079	43.66
4	A'	3072	3072	41.12
5	A'	3058	3058	16.94
6	A'	1691	1691	20.86
7	A'	1548	1548	2.86
8	A'	1533	1533	0.79
9	A'	1521	1521	0.12
10	A'	1447	1447	1.64
11	A'	1430	1430	5.28
12	A'	1351	1351	11.53
13	A'	1164	1164	5.13
14	A'	1110	1110	12.08
15	A'	1054	1054	1.53
16	A'	940	940	125.89
17	A'	864	864	82.95
18	A'	452	452	3.00
19	A'	268	268	3.94
20	A"	3608	3608	0.32
21	A"	3154	3154	56.29
22	A"	3122	3122	43.05
23	A"	3093	3093	3.88
24	A"	1539	1539	5.74
25	A"	1413	1413	0.38
26	A"	1349	1349	0.49
27	A"	1269	1269	0.00
28	A"	1051	1051	0.07
29	A"	875	875	1.51
30	A"	757	757	1.94
31	A"	310	310	48.49
32	A"	234	234	5.26
33	A"	136	136	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.295	0.000
C2	0.000	0.748	0.000
C3	-0.053	-0.783	0.000
N4	-1.388	-1.382	0.000
H5	1.437	2.386	0.000
H6	1.976	0.957	0.881
H7	1.976	0.957	-0.881
H8	-0.540	1.122	0.877
H9	-0.540	1.122	-0.877
H10	0.485	-1.163	-0.875
H11	0.485	-1.163	0.875
H12	-1.905	-1.053	-0.810
H13	-1.905	-1.053	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5279	2.5505	3.8839	1.0911	1.0924	1.0924	2.1607	2.1607	2.7734	2.7734	4.1551	4.1551
C2	1.5279		1.5319	2.5420	2.1791	2.1740	2.1740	1.0957	1.0957	2.1566	2.1566	2.7435	2.7435
C3	2.5505	1.5319		1.4633	3.5016	2.8141	2.8141	2.1528	2.1528	1.0945	1.0945	2.0395	2.0395
N4	3.8839	2.5420	1.4633		4.7092	4.1906	4.1906	2.7846	2.7846	2.0782	2.0782	1.0157	1.0157
H5	1.0911	2.1791	3.5016	4.7092		1.7636	1.7636	2.5059	2.5059	3.7769	3.7769	4.8631	4.8631
H6	1.0924	2.1740	2.8141	4.1906	1.7636		1.7627	2.5223	3.0746	3.1306	2.5915	4.6862	4.3710
H7	1.0924	2.1740	2.8141	4.1906	1.7636	1.7627		3.0746	2.5223	2.5915	3.1306	4.3710	4.6862
H8	2.1607	1.0957	2.1528	2.7846	2.5059	2.5223	3.0746		1.7538	3.0557	2.5037	3.0715	2.5677
H9	2.1607	1.0957	2.1528	2.7846	2.5059	3.0746	2.5223	1.7538		2.5037	3.0557	2.5677	3.0715
H10	2.7734	2.1566	1.0945	2.0782	3.7769	3.1306	2.5915	3.0557	2.5037		1.7498	2.3928	2.9257
H11	2.7734	2.1566	1.0945	2.0782	3.7769	2.5915	3.1306	2.5037	3.0557	1.7498		2.9257	2.3928
H12	4.1551	2.7435	2.0395	1.0157	4.8631	4.6862	4.3710	3.0715	2.5677	2.3928	2.9257		1.6198
H13	4.1551	2.7435	2.0395	1.0157	4.8631	4.3710	4.6862	2.5677	3.0715	2.9257	2.3928	1.6198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.934	C1	C2	H8	109.791
C1	C2	H9	109.791	C2	C1	H5	111.533
C2	C1	H6	111.041	C2	C1	H7	111.041
C2	C3	N4	116.120	C2	C3	H10	109.258
C2	C3	H11	109.258	C3	C2	H8	108.895
C3	C2	H9	108.895	C3	N4	H12	109.384
C3	N4	H13	109.384	N4	C3	H10	107.806
N4	C3	H11	107.806	H5	C1	H6	107.741
H5	C1	H7	107.741	H6	C1	H7	107.567
H8	C2	H9	106.313	H10	C3	H11	106.130
H12	N4	H13	105.758

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

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

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=FULL/6-31G**

States and conformations

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