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	hartrees
Energy at 0K	-213.136408
Energy at 298.15K	-213.149110
Nuclear repulsion energy	185.909376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3356	0.60
2	A'	3211	3016	33.99
3	A'	3119	2929	60.23
4	A'	3114	2925	33.23
5	A'	3107	2918	22.00
6	A'	3089	2902	15.10
7	A'	1698	1595	33.68
8	A'	1554	1459	5.80
9	A'	1545	1451	0.72
10	A'	1535	1442	0.32
11	A'	1528	1435	0.17
12	A'	1458	1369	2.54
13	A'	1442	1354	9.74
14	A'	1411	1325	4.36
15	A'	1314	1234	2.84
16	A'	1173	1102	4.87
17	A'	1127	1059	18.55
18	A'	1106	1039	1.01
19	A'	1050	986	14.97
20	A'	938	881	17.82
21	A'	867	814	181.32
22	A'	437	411	6.23
23	A'	400	376	0.49
24	A'	183	172	2.92
25	A"	3682	3458	2.33
26	A"	3209	3014	47.83
27	A"	3182	2988	55.45
28	A"	3161	2969	12.23
29	A"	3138	2947	2.91
30	A"	1547	1453	8.05
31	A"	1413	1327	0.72
32	A"	1357	1274	0.28
33	A"	1337	1256	0.23
34	A"	1264	1187	0.01
35	A"	1062	998	0.58
36	A"	940	883	0.06
37	A"	805	756	0.55
38	A"	751	705	1.47
39	A"	278	261	55.26
40	A"	258	242	0.88
41	A"	125	117	0.01
42	A"	106	100	3.69

Atom	x (Å)	y (Å)	z (Å)
N1	2.536	0.384	0.000
C2	1.324	-0.433	0.000
C3	0.000	0.328	0.000
C4	-1.218	-0.589	0.000
C5	-2.535	0.178	0.000
H6	2.560	0.985	0.816
H7	2.560	0.985	-0.816
H8	1.366	-1.084	0.875
H9	1.366	-1.084	-0.875
H10	-0.035	0.981	-0.877
H11	-0.035	0.981	0.877
H12	-1.174	-1.241	0.876
H13	-1.174	-1.241	-0.876
H14	-3.390	-0.498	0.000
H15	-2.611	0.815	0.881
H16	-2.611	0.815	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4624	2.5369	3.8781	5.0756	1.0137	1.0137	2.0716	2.0716	2.7815	2.7815	4.1442	4.1442	5.9911	5.2399	5.2399
C2	1.4624		1.5268	2.5461	3.9067	2.0510	2.0510	1.0916	1.0916	2.1483	2.1483	2.7672	2.7672	4.7136	4.2208	4.2208
C3	2.5369	1.5268		1.5244	2.5396	2.7662	2.7662	2.1509	2.1509	1.0944	1.0944	2.1465	2.1465	3.4886	2.7983	2.7983
C4	3.8781	2.5461	1.5244		1.5242	4.1733	4.1733	2.7726	2.7726	2.1527	2.1527	1.0928	1.0928	2.1737	2.1653	2.1653
C5	5.0756	3.9067	2.5396	1.5242		5.2229	5.2229	4.1926	4.1926	2.7689	2.7689	2.1525	2.1525	1.0891	1.0898	1.0898
H6	1.0137	2.0510	2.7662	4.1733	5.2229		1.6314	2.3902	2.9272	3.0985	2.5957	4.3480	4.6650	6.1857	5.1744	5.4449
H7	1.0137	2.0510	2.7662	4.1733	5.2229	1.6314		2.9272	2.3902	2.5957	3.0985	4.6650	4.3480	6.1857	5.4449	5.1744
H8	2.0716	1.0916	2.1509	2.7726	4.1926	2.3902	2.9272		1.7503	3.0495	2.4956	2.5449	3.0889	4.8709	4.4075	4.7443
H9	2.0716	1.0916	2.1509	2.7726	4.1926	2.9272	2.3902	1.7503		2.4956	3.0495	3.0889	2.5449	4.8709	4.7443	4.4075
H10	2.7815	2.1483	1.0944	2.1527	2.7689	3.0985	2.5957	3.0495	2.4956		1.7550	3.0512	2.4973	3.7697	3.1234	2.5816
H11	2.7815	2.1483	1.0944	2.1527	2.7689	2.5957	3.0985	2.4956	3.0495	1.7550		2.4973	3.0512	3.7697	2.5816	3.1234
H12	4.1442	2.7672	2.1465	1.0928	2.1525	4.3480	4.6650	2.5449	3.0889	3.0512	2.4973		1.7512	2.4957	2.5090	3.0626
H13	4.1442	2.7672	2.1465	1.0928	2.1525	4.6650	4.3480	3.0889	2.5449	2.4973	3.0512	1.7512		2.4957	3.0626	2.5090
H14	5.9911	4.7136	3.4886	2.1737	1.0891	6.1857	6.1857	4.8709	4.8709	3.7697	3.7697	2.4957	2.4957		1.7621	1.7621
H15	5.2399	4.2208	2.7983	2.1653	1.0898	5.1744	5.4449	4.4075	4.7443	3.1234	2.5816	2.5090	3.0626	1.7621		1.7613
H16	5.2399	4.2208	2.7983	2.1653	1.0898	5.4449	5.1744	4.7443	4.4075	2.5816	3.1234	3.0626	2.5090	1.7621	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.123	N1	C2	H8	107.522
N1	C2	H9	107.522	C2	N1	H6	110.548
C2	N1	H7	110.548	C2	C3	C4	113.122
C2	C3	H10	108.970	C2	C3	H11	108.970
C3	C2	H8	109.335	C3	C2	H9	109.335
C3	C4	C5	112.824	C3	C4	H12	109.090
C3	C4	H13	109.090	C4	C3	H10	109.481
C4	C3	H11	109.481	C4	C5	H14	111.478
C4	C5	H15	110.761	C4	C5	H16	110.761
C5	C4	H12	109.571	C5	C4	H13	109.571
H6	N1	H7	107.163	H8	C2	H9	106.581
H10	C3	H11	106.607	H12	C4	H13	106.495
H14	C5	H15	107.943	H14	C5	H16	107.943
H15	C5	H16	107.812

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)

using model chemistry: MP2=FULL/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 C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)