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	hartrees
Energy at 0K	-213.106405
Energy at 298.15K	-213.119172
Nuclear repulsion energy	185.077421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3325	0.99
2	A'	3183	3025	29.33
3	A'	3083	2930	17.91
4	A'	3081	2928	85.83
5	A'	3075	2923	3.15
6	A'	3055	2904	18.84
7	A'	1660	1578	16.99
8	A'	1508	1433	4.00
9	A'	1499	1425	0.27
10	A'	1487	1413	0.47
11	A'	1480	1406	0.23
12	A'	1416	1346	3.97
13	A'	1411	1341	7.41
14	A'	1376	1308	4.08
15	A'	1281	1217	9.05
16	A'	1168	1110	6.69
17	A'	1125	1069	13.01
18	A'	1105	1050	4.19
19	A'	1055	1003	24.04
20	A'	943	896	99.80
21	A'	909	864	50.24
22	A'	434	412	4.46
23	A'	395	376	0.55
24	A'	179	170	2.05
25	A"	3592	3414	0.01
26	A"	3180	3022	40.24
27	A"	3143	2987	66.23
28	A"	3129	2974	2.31
29	A"	3104	2950	3.24
30	A"	1500	1426	6.68
31	A"	1404	1334	1.47
32	A"	1331	1265	0.44
33	A"	1311	1246	0.00
34	A"	1233	1172	0.00
35	A"	1054	1001	0.77
36	A"	925	879	0.02
37	A"	791	752	0.36
38	A"	746	709	2.74
39	A"	321	305	45.18
40	A"	265	252	0.14
41	A"	128	121	0.12
42	A"	113	107	2.66

Atom	x (Å)	y (Å)	z (Å)
N1	2.540	0.426	0.000
C2	1.341	-0.417	0.000
C3	0.000	0.323	0.000
C4	-1.211	-0.611	0.000
C5	-2.541	0.142	0.000
H6	2.484	1.054	0.807
H7	2.484	1.054	-0.807
H8	1.391	-1.080	0.883
H9	1.391	-1.080	-0.883
H10	-0.046	0.985	-0.886
H11	-0.046	0.985	0.886
H12	-1.158	-1.273	0.884
H13	-1.158	-1.273	-0.884
H14	-3.399	-0.549	0.000
H15	-2.627	0.787	0.890
H16	-2.627	0.787	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4656	2.5419	3.8914	5.0892	1.0238	1.0238	2.0897	2.0897	2.7898	2.7898	4.1647	4.1647	6.0185	5.2558	5.2558
C2	1.4656		1.5319	2.5593	3.9227	2.0298	2.0298	1.1047	1.1047	2.1624	2.1624	2.7860	2.7860	4.7421	4.2419	4.2419
C3	2.5419	1.5319		1.5291	2.5479	2.7119	2.7119	2.1633	2.1633	1.1073	1.1073	2.1608	2.1608	3.5092	2.8127	2.8127
C4	3.8914	2.5593	1.5291		1.5291	4.1319	4.1319	2.7868	2.7868	2.1659	2.1659	1.1054	1.1054	2.1892	2.1805	2.1805
C5	5.0892	3.9227	2.5479	1.5291		5.1706	5.1706	4.2111	4.2111	2.7793	2.7793	2.1669	2.1669	1.1015	1.1026	1.1026
H6	1.0238	2.0298	2.7119	4.1319	5.1706		1.6139	2.3982	2.9327	3.0446	2.5317	4.3225	4.6408	6.1505	5.1189	5.3922
H7	1.0238	2.0298	2.7119	4.1319	5.1706	1.6139		2.9327	2.3982	2.5317	3.0446	4.6408	4.3225	6.1505	5.3922	5.1189
H8	2.0897	1.1047	2.1633	2.7868	4.2111	2.3982	2.9327		1.7656	3.0751	2.5153	2.5565	3.1076	4.8992	4.4307	4.7721
H9	2.0897	1.1047	2.1633	2.7868	4.2111	2.9327	2.3982	1.7656		2.5153	3.0751	3.1076	2.5565	4.8992	4.7721	4.4307
H10	2.7898	2.1624	1.1073	2.1659	2.7793	3.0446	2.5317	3.0751	2.5153		1.7723	3.0773	2.5172	3.7927	3.1399	2.5893
H11	2.7898	2.1624	1.1073	2.1659	2.7793	2.5317	3.0446	2.5153	3.0751	1.7723		2.5172	3.0773	3.7927	2.5893	3.1399
H12	4.1647	2.7860	2.1608	1.1054	2.1669	4.3225	4.6408	2.5565	3.1076	3.0773	2.5172		1.7681	2.5150	2.5301	3.0901
H13	4.1647	2.7860	2.1608	1.1054	2.1669	4.6408	4.3225	3.1076	2.5565	2.5172	3.0773	1.7681		2.5150	3.0901	2.5301
H14	6.0185	4.7421	3.5092	2.1892	1.1015	6.1505	6.1505	4.8992	4.8992	3.7927	3.7927	2.5150	2.5150		1.7815	1.7815
H15	5.2558	4.2419	2.8127	2.1805	1.1026	5.1189	5.3922	4.4307	4.7721	3.1399	2.5893	2.5301	3.0901	1.7815		1.7799
H16	5.2558	4.2419	2.8127	2.1805	1.1026	5.3922	5.1189	4.7721	4.4307	2.5893	3.1399	3.0901	2.5301	1.7815	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.981	N1	C2	H8	107.962
N1	C2	H9	107.962	C2	N1	H6	107.935
C2	N1	H7	107.935	C2	C3	C4	113.464
C2	C3	H10	108.977	C2	C3	H11	108.977
C3	C2	H8	109.199	C3	C2	H9	109.199
C3	C4	C5	112.843	C3	C4	H12	109.153
C3	C4	H13	109.153	C4	C3	H10	109.431
C4	C3	H11	109.431	C4	C5	H14	111.621
C4	C5	H15	110.864	C4	C5	H16	110.864
C5	C4	H12	109.630	C5	C4	H13	109.630
H6	N1	H7	104.035	H8	C2	H9	106.087
H10	C3	H11	106.311	H12	C4	H13	106.213
H14	C5	H15	107.847	H14	C5	H16	107.847
H15	C5	H16	107.635

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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