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	hartrees
Energy at 0K	-174.181558
Energy at 298.15K	-174.191995
HF Energy	-173.349725
Nuclear repulsion energy	131.838742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3343	0.93
2	A'	3172	2990	23.98
3	A'	3079	2903	60.21
4	A'	3076	2899	16.45
5	A'	3064	2888	6.28
6	A'	1660	1565	25.35
7	A'	1530	1442	7.48
8	A'	1517	1430	0.45
9	A'	1502	1416	0.05
10	A'	1422	1340	3.90
11	A'	1406	1326	5.79
12	A'	1334	1257	3.29
13	A'	1154	1088	2.97
14	A'	1126	1061	17.86
15	A'	1065	1004	0.40
16	A'	921	868	53.05
17	A'	834	786	129.00
18	A'	452	427	3.54
19	A'	266	251	4.07
20	A"	3643	3434	4.32
21	A"	3163	2982	39.76
22	A"	3134	2954	28.05
23	A"	3107	2929	0.91
24	A"	1523	1435	7.97
25	A"	1397	1317	0.18
26	A"	1334	1258	0.54
27	A"	1249	1178	0.01
28	A"	1040	981	0.08
29	A"	868	818	1.03
30	A"	753	710	1.83
31	A"	277	261	34.61
32	A"	233	219	11.12
33	A"	138	130	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	1.268	0.000
C2	0.000	0.750	0.000
C3	-0.056	-0.770	0.000
N4	-1.386	-1.359	0.000
H5	1.463	2.354	0.000
H6	1.968	0.918	0.879
H7	1.968	0.918	-0.879
H8	-0.535	1.124	0.875
H9	-0.535	1.124	-0.875
H10	0.479	-1.149	-0.873
H11	0.479	-1.149	0.873
H12	-1.909	-1.055	-0.811
H13	-1.909	-1.055	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5193	2.5211	3.8503	1.0873	1.0888	1.0888	2.1540	2.1540	2.7394	2.7394	4.1462	4.1462
C2	1.5193		1.5214	2.5242	2.1711	2.1617	2.1617	1.0918	1.0918	2.1442	2.1442	2.7497	2.7497
C3	2.5211	1.5214		1.4554	3.4741	2.7782	2.7782	2.1412	2.1412	1.0910	1.0910	2.0430	2.0430
N4	3.8503	2.5242	1.4554		4.6808	4.1486	4.1486	2.7677	2.7677	2.0698	2.0698	1.0116	1.0116
H5	1.0873	2.1711	3.4741	4.6808		1.7579	1.7579	2.5037	2.5037	3.7423	3.7423	4.8633	4.8633
H6	1.0888	2.1617	2.7782	4.1486	1.7579		1.7576	2.5108	3.0629	3.0918	2.5479	4.6669	4.3506
H7	1.0888	2.1617	2.7782	4.1486	1.7579	1.7576		3.0629	2.5108	2.5479	3.0918	4.3506	4.6669
H8	2.1540	1.0918	2.1412	2.7677	2.5037	2.5108	3.0629		1.7507	3.0414	2.4889	3.0796	2.5774
H9	2.1540	1.0918	2.1412	2.7677	2.5037	3.0629	2.5108	1.7507		2.4889	3.0414	2.5774	3.0796
H10	2.7394	2.1442	1.0910	2.0698	3.7423	3.0918	2.5479	3.0414	2.4889		1.7453	2.3901	2.9230
H11	2.7394	2.1442	1.0910	2.0698	3.7423	2.5479	3.0918	2.4889	3.0414	1.7453		2.9230	2.3901
H12	4.1462	2.7497	2.0430	1.0116	4.8633	4.6669	4.3506	3.0796	2.5774	2.3901	2.9230		1.6225
H13	4.1462	2.7497	2.0430	1.0116	4.8633	4.3506	4.6669	2.5774	3.0796	2.9230	2.3901	1.6225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.016	C1	C2	H8	110.092
C1	C2	H9	110.092	C2	C1	H5	111.731
C2	C1	H6	110.885	C2	C1	H7	110.885
C2	C3	N4	115.967	C2	C3	H10	109.211
C2	C3	H11	109.211	C3	C2	H8	108.941
C3	C2	H9	108.941	C3	N4	H12	110.520
C3	N4	H13	110.520	N4	C3	H10	107.894
N4	C3	H11	107.894	H5	C1	H6	107.766
H5	C1	H7	107.766	H6	C1	H7	107.635
H8	C2	H9	106.597	H10	C3	H11	106.225
H12	N4	H13	106.632

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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