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	hartrees
Energy at 0K	-211.617077
Energy at 298.15K	-211.629812
Nuclear repulsion energy	183.491859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3251	2.08
2	A'	3153	3000	31.20
3	A'	3087	2937	51.21
4	A'	3080	2930	23.83
5	A'	3077	2927	9.63
6	A'	3059	2910	9.25
7	A'	1759	1673	17.54
8	A'	1607	1529	4.58
9	A'	1596	1519	1.31
10	A'	1585	1508	0.19
11	A'	1578	1501	0.58
12	A'	1492	1420	3.38
13	A'	1430	1360	2.20
14	A'	1426	1357	2.10
15	A'	1347	1282	1.12
16	A'	1169	1112	6.15
17	A'	1084	1031	10.19
18	A'	1048	997	3.50
19	A'	994	945	33.01
20	A'	915	870	2.15
21	A'	808	769	235.12
22	A'	430	409	5.53
23	A'	397	377	0.28
24	A'	182	173	2.48
25	A"	3519	3348	1.49
26	A"	3156	3002	59.81
27	A"	3140	2987	35.83
28	A"	3118	2966	4.32
29	A"	3096	2945	1.66
30	A"	1604	1525	6.78
31	A"	1433	1363	1.82
32	A"	1394	1326	0.19
33	A"	1371	1304	0.00
34	A"	1296	1233	0.04
35	A"	1098	1045	0.63
36	A"	967	920	0.00
37	A"	818	778	0.99
38	A"	757	720	3.98
39	A"	314	299	62.41
40	A"	259	247	0.04
41	A"	129	123	0.85
42	A"	113	108	2.68

Atom	x (Å)	y (Å)	z (Å)
N1	2.575	0.383	0.000
C2	1.337	-0.457	0.000
C3	0.000	0.333	0.000
C4	-1.239	-0.596	0.000
C5	-2.569	0.201	0.000
H6	2.603	0.979	0.833
H7	2.603	0.979	-0.833
H8	1.374	-1.104	0.884
H9	1.374	-1.104	-0.884
H10	-0.031	0.982	-0.887
H11	-0.031	0.982	0.887
H12	-1.199	-1.245	0.884
H13	-1.199	-1.245	-0.884
H14	-3.432	-0.474	0.000
H15	-2.628	0.840	0.888
H16	-2.628	0.840	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4960	2.5751	3.9370	5.1469	1.0243	1.0243	2.1055	2.1055	2.8168	2.8168	4.2038	4.2038	6.0674	5.2977	5.2977
C2	1.4960		1.5526	2.5792	3.9607	2.0875	2.0875	1.0961	1.0961	2.1743	2.1743	2.7986	2.7986	4.7687	4.2649	4.2649
C3	2.5751	1.5526		1.5482	2.5724	2.8079	2.8079	2.1758	2.1758	1.0993	1.0993	2.1701	2.1701	3.5256	2.8200	2.8200
C4	3.9370	2.5792	1.5482		1.5504	4.2343	4.2343	2.8049	2.8049	2.1758	2.1758	1.0978	1.0978	2.1965	2.1861	2.1861
C5	5.1469	3.9607	2.5724	1.5504		5.2958	5.2958	4.2464	4.2464	2.7996	2.7996	2.1793	2.1793	1.0955	1.0957	1.0957
H6	1.0243	2.0875	2.8079	4.2343	5.2958		1.6654	2.4184	2.9654	3.1453	2.6343	4.4045	4.7271	6.2627	5.2329	5.5083
H7	1.0243	2.0875	2.8079	4.2343	5.2958	1.6654		2.9654	2.4184	2.6343	3.1453	4.7271	4.4045	6.2627	5.5083	5.2329
H8	2.1055	1.0961	2.1758	2.8049	4.2464	2.4184	2.9654		1.7684	3.0759	2.5150	2.5769	3.1254	4.9271	4.4490	4.7891
H9	2.1055	1.0961	2.1758	2.8049	4.2464	2.9654	2.4184	1.7684		2.5150	3.0759	3.1254	2.5769	4.9271	4.7891	4.4490
H10	2.8168	2.1743	1.0993	2.1758	2.7996	3.1453	2.6343	3.0759	2.5150		1.7733	3.0757	2.5146	3.8043	3.1488	2.6009
H11	2.8168	2.1743	1.0993	2.1758	2.7996	2.6343	3.1453	2.5150	3.0759	1.7733		2.5146	3.0757	3.8043	2.6009	3.1488
H12	4.2038	2.7986	2.1701	1.0978	2.1793	4.4045	4.7271	2.5769	3.1254	3.0757	2.5146		1.7687	2.5224	2.5274	3.0871
H13	4.2038	2.7986	2.1701	1.0978	2.1793	4.7271	4.4045	3.1254	2.5769	2.5146	3.0757	1.7687		2.5224	3.0871	2.5274
H14	6.0674	4.7687	3.5256	2.1965	1.0955	6.2627	6.2627	4.9271	4.9271	3.8043	3.8043	2.5224	2.5224		1.7780	1.7780
H15	5.2977	4.2649	2.8200	2.1861	1.0957	5.2329	5.5083	4.4490	4.7891	3.1488	2.6009	2.5274	3.0871	1.7780		1.7766
H16	5.2977	4.2649	2.8200	2.1861	1.0957	5.5083	5.2329	4.7891	4.4490	2.6009	3.1488	3.0871	2.5274	1.7780	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.260	N1	C2	H8	107.639
N1	C2	H9	107.639	C2	N1	H6	110.442
C2	N1	H7	110.442	C2	C3	C4	112.562
C2	C3	H10	108.949	C2	C3	H11	108.949
C3	C2	H8	109.245	C3	C2	H9	109.245
C3	C4	C5	112.234	C3	C4	H12	109.006
C3	C4	H13	109.006	C4	C3	H10	109.362
C4	C3	H11	109.362	C4	C5	H14	111.060
C4	C5	H15	110.223	C4	C5	H16	110.223
C5	C4	H12	109.572	C5	C4	H13	109.572
H6	N1	H7	108.776	H8	C2	H9	107.540
H10	C3	H11	107.527	H12	C4	H13	107.324
H14	C5	H15	108.466	H14	C5	H16	108.466
H15	C5	H16	108.328

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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