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	hartrees
Energy at 0K	-211.596810
Energy at 298.15K	-211.609607
Nuclear repulsion energy	184.100343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3301	1.37
2	A'	3180	2993	35.69
3	A'	3125	2942	49.06
4	A'	3115	2932	22.94
5	A'	3112	2929	17.74
6	A'	3098	2916	11.36
7	A'	1791	1686	20.26
8	A'	1624	1528	6.06
9	A'	1614	1519	1.37
10	A'	1604	1510	0.19
11	A'	1597	1504	0.49
12	A'	1518	1429	4.10
13	A'	1462	1376	2.83
14	A'	1455	1369	1.97
15	A'	1374	1293	0.75
16	A'	1188	1118	6.67
17	A'	1100	1036	3.57
18	A'	1066	1004	6.00
19	A'	1013	953	33.18
20	A'	930	876	3.58
21	A'	810	762	263.09
22	A'	439	413	5.81
23	A'	404	380	0.30
24	A'	187	176	2.41
25	A"	3600	3389	0.71
26	A"	3182	2996	81.61
27	A"	3169	2983	24.00
28	A"	3146	2962	2.67
29	A"	3125	2942	1.24
30	A"	1620	1525	7.29
31	A"	1455	1370	1.44
32	A"	1414	1331	0.17
33	A"	1390	1308	0.00
34	A"	1312	1235	0.07
35	A"	1112	1046	0.52
36	A"	979	921	0.01
37	A"	829	780	0.94
38	A"	766	721	4.04
39	A"	306	288	62.94
40	A"	257	242	0.08
41	A"	128	120	0.65
42	A"	114	107	2.84

Atom	x (Å)	y (Å)	z (Å)
N1	2.560	0.391	0.000
C2	1.335	-0.451	0.000
C3	0.000	0.334	0.000
C4	-1.233	-0.598	0.000
C5	-2.562	0.192	0.000
H6	2.609	0.976	0.831
H7	2.609	0.976	-0.831
H8	1.374	-1.097	0.880
H9	1.374	-1.097	-0.880
H10	-0.033	0.981	-0.883
H11	-0.033	0.981	0.883
H12	-1.192	-1.245	0.881
H13	-1.192	-1.245	-0.881
H14	-3.420	-0.484	0.000
H15	-2.626	0.829	0.885
H16	-2.626	0.829	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4865	2.5604	3.9189	5.1260	1.0173	1.0173	2.0963	2.0963	2.8023	2.8023	4.1863	4.1863	6.0438	5.2789	5.2789
C2	1.4865		1.5482	2.5713	3.9497	2.0857	2.0857	1.0926	1.0926	2.1686	2.1686	2.7907	2.7907	4.7551	4.2554	4.2554
C3	2.5604	1.5482		1.5448	2.5663	2.8124	2.8124	2.1704	2.1704	1.0956	1.0956	2.1655	2.1655	3.5168	2.8151	2.8151
C4	3.9189	2.5713	1.5448		1.5467	4.2335	4.2335	2.7962	2.7962	2.1704	2.1704	1.0943	1.0943	2.1909	2.1821	2.1821
C5	5.1260	3.9497	2.5663	1.5467		5.2961	5.2961	4.2348	4.2348	2.7927	2.7927	2.1730	2.1730	1.0922	1.0927	1.0927
H6	1.0173	2.0857	2.8124	4.2335	5.2961		1.6615	2.4135	2.9580	3.1495	2.6429	4.4023	4.7231	6.2590	5.2372	5.5110
H7	1.0173	2.0857	2.8124	4.2335	5.2961	1.6615		2.9580	2.4135	2.6429	3.1495	4.7231	4.4023	6.2590	5.5110	5.2372
H8	2.0963	1.0926	2.1704	2.7962	4.2348	2.4135	2.9580		1.7603	3.0677	2.5104	2.5699	3.1154	4.9131	4.4398	4.7780
H9	2.0963	1.0926	2.1704	2.7962	4.2348	2.9580	2.4135	1.7603		2.5104	3.0677	3.1154	2.5699	4.9131	4.7780	4.4398
H10	2.8023	2.1686	1.0956	2.1704	2.7927	3.1495	2.6429	3.0677	2.5104		1.7660	3.0679	2.5100	3.7946	3.1419	2.5970
H11	2.8023	2.1686	1.0956	2.1704	2.7927	2.6429	3.1495	2.5104	3.0677	1.7660		2.5100	3.0679	3.7946	2.5970	3.1419
H12	4.1863	2.7907	2.1655	1.0943	2.1730	4.4023	4.7231	2.5699	3.1154	3.0679	2.5100		1.7620	2.5148	2.5223	3.0793
H13	4.1863	2.7907	2.1655	1.0943	2.1730	4.7231	4.4023	3.1154	2.5699	2.5100	3.0679	1.7620		2.5148	3.0793	2.5223
H14	6.0438	4.7551	3.5168	2.1909	1.0922	6.2590	6.2590	4.9131	4.9131	3.7946	3.7946	2.5148	2.5148		1.7719	1.7719
H15	5.2789	4.2554	2.8151	2.1821	1.0927	5.2372	5.5110	4.4398	4.7780	3.1419	2.5970	2.5223	3.0793	1.7719		1.7708
H16	5.2789	4.2554	2.8151	2.1821	1.0927	5.5110	5.2372	4.7780	4.4398	2.5970	3.1419	3.0793	2.5223	1.7719	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.052	N1	C2	H8	107.764
N1	C2	H9	107.764	C2	N1	H6	111.446
C2	N1	H7	111.446	C2	C3	C4	112.468
C2	C3	H10	109.019	C2	C3	H11	109.019
C3	C2	H8	109.331	C3	C2	H9	109.331
C3	C4	C5	112.225	C3	C4	H12	109.088
C3	C4	H13	109.088	C4	C3	H10	109.398
C4	C3	H11	109.398	C4	C5	H14	111.072
C4	C5	H15	110.343	C4	C5	H16	110.343
C5	C4	H12	109.541	C5	C4	H13	109.541
H6	N1	H7	109.496	H8	C2	H9	107.320
H10	C3	H11	107.406	H12	C4	H13	107.227
H14	C5	H15	108.377	H14	C5	H16	108.377
H15	C5	H16	108.245

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

using model chemistry: CISD/3-21G

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: CISD/3-21G

States and conformations

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