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	hartrees
Energy at 0K	-213.159745
Energy at 298.15K	-213.172520
Nuclear repulsion energy	185.629821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3340	1.08
2	A'	3198	2999	37.90
3	A'	3112	2918	65.82
4	A'	3112	2918	31.37
5	A'	3103	2909	11.34
6	A'	3085	2893	16.37
7	A'	1716	1609	22.24
8	A'	1573	1475	1.98
9	A'	1563	1466	0.27
10	A'	1552	1455	0.48
11	A'	1547	1451	0.23
12	A'	1477	1385	1.65
13	A'	1469	1377	6.88
14	A'	1429	1340	3.92
15	A'	1329	1246	9.49
16	A'	1186	1112	7.39
17	A'	1133	1062	9.04
18	A'	1109	1040	4.81
19	A'	1061	995	30.10
20	A'	949	890	65.06
21	A'	914	857	107.69
22	A'	440	412	5.20
23	A'	401	376	0.42
24	A'	186	174	2.45
25	A"	3653	3425	0.44
26	A"	3194	2995	56.32
27	A"	3165	2967	66.99
28	A"	3147	2951	6.34
29	A"	3124	2929	3.21
30	A"	1562	1465	4.87
31	A"	1432	1343	0.98
32	A"	1372	1286	0.29
33	A"	1352	1268	0.07
34	A"	1278	1198	0.00
35	A"	1076	1009	0.70
36	A"	948	888	0.12
37	A"	807	756	0.52
38	A"	749	702	1.67
39	A"	305	286	53.43
40	A"	258	242	0.21
41	A"	126	118	0.04
42	A"	110	103	3.18

Atom	x (Å)	y (Å)	z (Å)
N1	2.536	0.422	0.000
C2	1.337	-0.420	0.000
C3	0.000	0.325	0.000
C4	-1.212	-0.607	0.000
C5	-2.541	0.145	0.000
H6	2.511	1.035	0.808
H7	2.511	1.035	-0.808
H8	1.388	-1.073	0.875
H9	1.388	-1.073	-0.875
H10	-0.044	0.980	-0.877
H11	-0.044	0.980	0.877
H12	-1.161	-1.261	0.875
H13	-1.161	-1.261	-0.875
H14	-3.387	-0.544	0.000
H15	-2.628	0.782	0.881
H16	-2.628	0.782	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4652	2.5378	3.8862	5.0850	1.0148	1.0148	2.0782	2.0782	2.7815	2.7815	4.1554	4.1554	6.0009	5.2506	5.2506
C2	1.4652		1.5303	2.5552	3.9191	2.0369	2.0369	1.0931	1.0931	2.1531	2.1531	2.7772	2.7772	4.7251	4.2353	4.2353
C3	2.5378	1.5303		1.5286	2.5479	2.7319	2.7319	2.1558	2.1558	1.0955	1.0955	2.1519	2.1519	3.4964	2.8089	2.8089
C4	3.8862	2.5552	1.5286		1.5276	4.1482	4.1482	2.7822	2.7822	2.1567	2.1567	1.0939	1.0939	2.1760	2.1705	2.1705
C5	5.0850	3.9191	2.5479	1.5276		5.1938	5.1938	4.2059	4.2059	2.7758	2.7758	2.1559	2.1559	1.0902	1.0911	1.0911
H6	1.0148	2.0369	2.7319	4.1482	5.1938		1.6167	2.3897	2.9222	3.0614	2.5566	4.3316	4.6467	6.1588	5.1455	5.4153
H7	1.0148	2.0369	2.7319	4.1482	5.1938	1.6167		2.9222	2.3897	2.5566	3.0614	4.6467	4.3316	6.1588	5.4153	5.1455
H8	2.0782	1.0931	2.1558	2.7822	4.2059	2.3897	2.9222		1.7496	3.0556	2.5035	2.5561	3.0977	4.8830	4.4235	4.7594
H9	2.0782	1.0931	2.1558	2.7822	4.2059	2.9222	2.3897	1.7496		2.5035	3.0556	3.0977	2.5561	4.8830	4.7594	4.4235
H10	2.7815	2.1531	1.0955	2.1567	2.7758	3.0614	2.5566	3.0556	2.5035		1.7541	3.0565	2.5044	3.7770	3.1315	2.5912
H11	2.7815	2.1531	1.0955	2.1567	2.7758	2.5566	3.0614	2.5035	3.0556	1.7541		2.5044	3.0565	3.7770	2.5912	3.1315
H12	4.1554	2.7772	2.1519	1.0939	2.1559	4.3316	4.6467	2.5561	3.0977	3.0565	2.5044		1.7502	2.4968	2.5151	3.0677
H13	4.1554	2.7772	2.1519	1.0939	2.1559	4.6467	4.3316	3.0977	2.5561	2.5044	3.0565	1.7502		2.4968	3.0677	2.5151
H14	6.0009	4.7251	3.4964	2.1760	1.0902	6.1588	6.1588	4.8830	4.8830	3.7770	3.7770	2.4968	2.4968		1.7638	1.7638
H15	5.2506	4.2353	2.8089	2.1705	1.0911	5.1455	5.4153	4.4235	4.7594	3.1315	2.5912	2.5151	3.0677	1.7638		1.7628
H16	5.2506	4.2353	2.8089	2.1705	1.0911	5.4153	5.1455	4.7594	4.4235	2.5912	3.1315	3.0677	2.5151	1.7638	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.799	N1	C2	H8	107.762
N1	C2	H9	107.762	C2	N1	H6	109.090
C2	N1	H7	109.090	C2	C3	C4	113.299
C2	C3	H10	109.034	C2	C3	H11	109.034
C3	C2	H8	109.389	C3	C2	H9	109.389
C3	C4	C5	112.959	C3	C4	H12	109.156
C3	C4	H13	109.156	C4	C3	H10	109.437
C4	C3	H11	109.437	C4	C5	H14	111.361
C4	C5	H15	110.861	C4	C5	H16	110.861
C5	C4	H12	109.542	C5	C4	H13	109.542
H6	N1	H7	105.614	H8	C2	H9	106.316
H10	C3	H11	106.364	H12	C4	H13	106.263
H14	C5	H15	107.923	H14	C5	H16	107.923
H15	C5	H16	107.764

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

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

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