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	hartrees
Energy at 0K	-210.036720
Energy at 298.15K	-210.049211
Nuclear repulsion energy	181.897140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3187	15.19
2	A'	3554	3159	3.24
3	A'	3405	3027	7.55
4	A'	3399	3022	7.94
5	A'	3391	3014	1.65
6	A'	3374	2999	3.65
7	A'	1921	1707	4.23
8	A'	1746	1552	0.18
9	A'	1734	1541	0.22
10	A'	1716	1526	0.30
11	A'	1702	1513	0.46
12	A'	1626	1445	0.17
13	A'	1596	1419	5.26
14	A'	1536	1365	1.14
15	A'	1434	1275	29.98
16	A'	1302	1157	13.71
17	A'	1223	1087	6.54
18	A'	1181	1050	1.98
19	A'	1156	1027	15.58
20	A'	1044	928	31.81
21	A'	1005	893	2.43
22	A'	441	392	4.95
23	A'	411	366	0.08
24	A'	191	170	2.11
25	A"	3772	3353	17.59
26	A"	3555	3160	4.97
27	A"	3520	3129	11.25
28	A"	3515	3124	0.40
29	A"	3502	3113	0.62
30	A"	1737	1544	1.55
31	A"	1556	1383	1.22
32	A"	1476	1312	0.14
33	A"	1455	1294	0.04
34	A"	1381	1228	0.00
35	A"	1172	1041	1.77
36	A"	1018	905	0.17
37	A"	865	769	0.73
38	A"	797	708	3.48
39	A"	314	279	49.24
40	A"	242	215	0.01
41	A"	112	100	2.43
42	A"	107	95	0.59

Atom	x (Å)	y (Å)	z (Å)
N1	2.607	0.422	0.000
C2	1.360	-0.445	0.000
C3	0.000	0.341	0.000
C4	-1.233	-0.619	0.000
C5	-2.587	0.155	0.000
H6	2.468	1.080	0.819
H7	2.468	1.080	-0.819
H8	1.406	-1.098	0.895
H9	1.406	-1.098	-0.895
H10	-0.043	0.996	-0.892
H11	-0.043	0.996	0.892
H12	-1.185	-1.274	0.891
H13	-1.185	-1.274	-0.891
H14	-3.438	-0.547	0.000
H15	-2.669	0.797	0.894
H16	-2.669	0.797	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5182	2.6079	3.9786	5.2002	1.0597	1.0597	2.1334	2.1334	2.8540	2.8540	4.2483	4.2483	6.1216	5.3638	5.3638
C2	1.5182		1.5703	2.5991	3.9919	2.0547	2.0547	1.1086	1.1086	2.1996	2.1996	2.8212	2.8212	4.7988	4.3095	4.3095
C3	2.6079	1.5703		1.5629	2.5933	2.7030	2.7030	2.2011	2.2011	1.1073	1.1073	2.1923	2.1923	3.5505	2.8513	2.8513
C4	3.9786	2.5991	1.5629		1.5594	4.1540	4.1540	2.8273	2.8273	2.1957	2.1957	1.1066	1.1066	2.2057	2.2060	2.2060
C5	5.2002	3.9919	2.5933	1.5594		5.2030	5.2030	4.2790	4.2790	2.8234	2.8234	2.1912	2.1912	1.1034	1.1034	1.1034
H6	1.0597	2.0547	2.7030	4.1540	5.2030		1.6375	2.4240	2.9674	3.0390	2.5132	4.3465	4.6699	6.1799	5.1448	5.4218
H7	1.0597	2.0547	2.7030	4.1540	5.2030	1.6375		2.9674	2.4240	2.5132	3.0390	4.6699	4.3465	6.1799	5.4218	5.1448
H8	2.1334	1.1086	2.2011	2.8273	4.2790	2.4240	2.9674		1.7894	3.1101	2.5460	2.5969	3.1514	4.9562	4.4937	4.8364
H9	2.1334	1.1086	2.2011	2.8273	4.2790	2.9674	2.4240	1.7894		2.5460	3.1101	3.1514	2.5969	4.9562	4.8364	4.4937
H10	2.8540	2.1996	1.1073	2.1957	2.8234	3.0390	2.5132	3.1101	2.5460		1.7830	3.1041	2.5415	3.8340	3.1814	2.6333
H11	2.8540	2.1996	1.1073	2.1957	2.8234	2.5132	3.0390	2.5460	3.1101	1.7830		2.5415	3.1041	3.8340	2.6333	3.1814
H12	4.2483	2.8212	2.1923	1.1066	2.1912	4.3465	4.6699	2.5969	3.1514	3.1041	2.5415		1.7812	2.5292	2.5482	3.1107
H13	4.2483	2.8212	2.1923	1.1066	2.1912	4.6699	4.3465	3.1514	2.5969	2.5415	3.1041	1.7812		2.5292	3.1107	2.5482
H14	6.1216	4.7988	3.5505	2.2057	1.1034	6.1799	6.1799	4.9562	4.9562	3.8340	3.8340	2.5292	2.5292		1.7879	1.7879
H15	5.3638	4.3095	2.8513	2.2060	1.1034	5.1448	5.4218	4.4937	4.8364	3.1814	2.6333	2.5482	3.1107	1.7879		1.7873
H16	5.3638	4.3095	2.8513	2.2060	1.1034	5.4218	5.1448	4.8364	4.4937	2.6333	3.1814	3.1107	2.5482	1.7879	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.202	N1	C2	H8	107.590
N1	C2	H9	107.590	C2	N1	H6	104.284
C2	N1	H7	104.284	C2	C3	C4	112.102
C2	C3	H10	109.247	C2	C3	H11	109.247
C3	C2	H8	109.290	C3	C2	H9	109.290
C3	C4	C5	112.314	C3	C4	H12	109.224
C3	C4	H13	109.224	C4	C3	H10	109.442
C4	C3	H11	109.442	C4	C5	H14	110.689
C4	C5	H15	110.714	C4	C5	H16	110.714
C5	C4	H12	109.381	C5	C4	H13	109.381
H6	N1	H7	101.180	H8	C2	H9	107.614
H10	C3	H11	107.238	H12	C4	H13	107.183
H14	C5	H15	108.225	H14	C5	H16	108.225
H15	C5	H16	108.176

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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