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	hartrees
Energy at 0K	-212.768293
Energy at 298.15K	-212.780921
Nuclear repulsion energy	182.989847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3357	1.20
2	A'	3075	2963	45.56
3	A'	3005	2896	55.81
4	A'	3000	2891	31.85
5	A'	2986	2878	31.00
6	A'	2972	2864	16.46
7	A'	1740	1677	25.56
8	A'	1563	1506	4.05
9	A'	1551	1494	0.60
10	A'	1544	1488	0.62
11	A'	1537	1481	0.54
12	A'	1469	1415	2.37
13	A'	1428	1376	3.86
14	A'	1415	1364	2.13
15	A'	1332	1284	2.02
16	A'	1157	1115	6.77
17	A'	1095	1055	5.29
18	A'	1076	1037	3.88
19	A'	1010	973	22.23
20	A'	918	885	6.27
21	A'	758	730	303.68
22	A'	433	417	7.78
23	A'	396	381	0.46
24	A'	184	178	2.70
25	A"	3593	3462	0.26
26	A"	3072	2960	74.60
27	A"	3051	2940	56.02
28	A"	3023	2913	16.63
29	A"	3001	2892	1.90
30	A"	1551	1495	6.14
31	A"	1404	1353	0.47
32	A"	1353	1303	0.19
33	A"	1340	1291	0.20
34	A"	1278	1231	0.05
35	A"	1066	1027	0.12
36	A"	945	911	0.02
37	A"	806	776	0.58
38	A"	744	717	2.38
39	A"	289	279	62.54
40	A"	245	236	0.05
41	A"	122	118	0.28
42	A"	106	103	3.11

Atom	x (Å)	y (Å)	z (Å)
N1	2.571	0.388	0.000
C2	1.343	-0.445	0.000
C3	0.000	0.335	0.000
C4	-1.243	-0.592	0.000
C5	-2.581	0.189	0.000
H6	2.670	0.959	0.839
H7	2.670	0.959	-0.839
H8	1.386	-1.104	0.886
H9	1.386	-1.104	-0.886
H10	-0.032	0.996	-0.889
H11	-0.032	0.996	0.889
H12	-1.201	-1.254	0.886
H13	-1.201	-1.254	-0.886
H14	-3.445	-0.497	0.000
H15	-2.657	0.834	0.893
H16	-2.657	0.834	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4838	2.5720	3.9383	5.1567	1.0197	1.0197	2.1008	2.1008	2.8179	2.8179	4.2080	4.2080	6.0813	5.3231	5.3231
C2	1.4838		1.5531	2.5904	3.9755	2.1060	2.1060	1.1046	1.1046	2.1815	2.1815	2.8126	2.8126	4.7886	4.2938	4.2938
C3	2.5720	1.5531		1.5505	2.5855	2.8674	2.8674	2.1850	2.1850	1.1082	1.1082	2.1794	2.1794	3.5441	2.8473	2.8473
C4	3.9383	2.5904	1.5505		1.5496	4.2920	4.2920	2.8210	2.8210	2.1857	2.1857	1.1069	1.1069	2.2041	2.1981	2.1981
C5	5.1567	3.9755	2.5855	1.5496		5.3733	5.3733	4.2656	4.2656	2.8174	2.8174	2.1849	2.1849	1.1032	1.1041	1.1041
H6	1.0197	2.1060	2.8674	4.2920	5.3733		1.6771	2.4303	2.9795	3.2074	2.7031	4.4587	4.7805	6.3418	5.3289	5.6028
H7	1.0197	2.1060	2.8674	4.2920	5.3733	1.6771		2.9795	2.4303	2.7031	3.2074	4.7805	4.4587	6.3418	5.6028	5.3289
H8	2.1008	1.1046	2.1850	2.8210	4.2656	2.4303	2.9795		1.7715	3.0934	2.5340	2.5909	3.1390	4.9489	4.4836	4.8235
H9	2.1008	1.1046	2.1850	2.8210	4.2656	2.9795	2.4303	1.7715		2.5340	3.0934	3.1390	2.5909	4.9489	4.8235	4.4836
H10	2.8179	2.1815	1.1082	2.1857	2.8174	3.2074	2.7031	3.0934	2.5340		1.7771	3.0946	2.5350	3.8295	3.1762	2.6297
H11	2.8179	2.1815	1.1082	2.1857	2.8174	2.7031	3.2074	2.5340	3.0934	1.7771		2.5350	3.0946	3.8295	2.6297	3.1762
H12	4.2080	2.8126	2.1794	1.1069	2.1849	4.4587	4.7805	2.5909	3.1390	3.0946	2.5350		1.7729	2.5290	2.5459	3.1059
H13	4.2080	2.8126	2.1794	1.1069	2.1849	4.7805	4.4587	3.1390	2.5909	2.5350	3.0946	1.7729		2.5290	3.1059	2.5459
H14	6.0813	4.7886	3.5441	2.2041	1.1032	6.3418	6.3418	4.9489	4.9489	3.8295	3.8295	2.5290	2.5290		1.7863	1.7863
H15	5.3231	4.2938	2.8473	2.1981	1.1041	5.3289	5.6028	4.4836	4.8235	3.1762	2.6297	2.5459	3.1059	1.7863		1.7854
H16	5.3231	4.2938	2.8473	2.1981	1.1041	5.6028	5.3289	4.8235	4.4836	2.6297	3.1762	3.1059	2.5459	1.7863	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.736	N1	C2	H8	107.607
N1	C2	H9	107.607	C2	N1	H6	113.236
C2	N1	H7	113.236	C2	C3	C4	113.161
C2	C3	H10	108.965	C2	C3	H11	108.965
C3	C2	H8	109.439	C3	C2	H9	109.439
C3	C4	C5	113.022	C3	C4	H12	109.055
C3	C4	H13	109.055	C4	C3	H10	109.469
C4	C3	H11	109.469	C4	C5	H14	111.261
C4	C5	H15	110.726	C4	C5	H16	110.726
C5	C4	H12	109.537	C5	C4	H13	109.537
H6	N1	H7	110.650	H8	C2	H9	106.619
H10	C3	H11	106.599	H12	C4	H13	106.419
H14	C5	H15	108.047	H14	C5	H16	108.047
H15	C5	H16	107.906

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

using model chemistry: QCISD/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 C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: QCISD/6-31G

States and conformations

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