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	hartrees
Energy at 0K	-211.677563
Energy at 298.15K	-211.690245
Nuclear repulsion energy	182.909995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3252	4.85
2	A'	3086	2991	35.03
3	A'	3029	2936	50.78
4	A'	3020	2927	22.90
5	A'	3018	2925	12.65
6	A'	3002	2910	9.86
7	A'	1747	1693	16.51
8	A'	1583	1534	4.89
9	A'	1573	1525	1.06
10	A'	1563	1515	0.19
11	A'	1556	1508	0.55
12	A'	1474	1429	3.26
13	A'	1416	1372	1.97
14	A'	1410	1367	1.99
15	A'	1333	1292	1.21
16	A'	1155	1119	6.63
17	A'	1073	1040	14.58
18	A'	1031	999	3.92
19	A'	980	950	34.19
20	A'	900	873	1.48
21	A'	815	790	213.72
22	A'	425	412	5.53
23	A'	392	380	0.23
24	A'	180	175	2.51
25	A"	3447	3341	4.62
26	A"	3088	2993	76.05
27	A"	3074	2980	25.83
28	A"	3052	2958	3.00
29	A"	3031	2938	1.29
30	A"	1578	1530	6.41
31	A"	1418	1375	1.97
32	A"	1374	1332	0.20
33	A"	1353	1312	0.00
34	A"	1278	1238	0.02
35	A"	1086	1053	0.71
36	A"	954	925	0.00
37	A"	806	782	0.98
38	A"	746	723	3.49
39	A"	309	299	62.02
40	A"	252	244	0.04
41	A"	125	121	0.77
42	A"	111	108	2.71

Atom	x (Å)	y (Å)	z (Å)
N1	2.582	0.390	0.000
C2	1.342	-0.456	0.000
C3	0.000	0.335	0.000
C4	-1.240	-0.601	0.000
C5	-2.577	0.196	0.000
H6	2.599	0.991	0.833
H7	2.599	0.991	-0.833
H8	1.382	-1.105	0.887
H9	1.382	-1.105	-0.887
H10	-0.033	0.986	-0.890
H11	-0.033	0.986	0.890
H12	-1.199	-1.253	0.888
H13	-1.199	-1.253	-0.888
H14	-3.442	-0.483	0.000
H15	-2.637	0.837	0.892
H16	-2.637	0.837	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5008	2.5821	3.9482	5.1618	1.0280	1.0280	2.1125	2.1125	2.8254	2.8254	4.2165	4.2165	6.0860	5.3133	5.3133
C2	1.5008		1.5574	2.5862	3.9723	2.0904	2.0904	1.1003	1.1003	2.1821	2.1821	2.8069	2.8069	4.7834	4.2780	4.2780
C3	2.5821	1.5574		1.5536	2.5804	2.8071	2.8071	2.1841	2.1841	1.1033	1.1033	2.1783	2.1783	3.5374	2.8290	2.8290
C4	3.9482	2.5862	1.5536		1.5558	4.2390	4.2390	2.8137	2.8137	2.1836	2.1836	1.1019	1.1019	2.2043	2.1944	2.1944
C5	5.1618	3.9723	2.5804	1.5558		5.3021	5.3021	4.2602	4.2602	2.8082	2.8082	2.1872	2.1872	1.0997	1.1002	1.1002
H6	1.0280	2.0904	2.8071	4.2390	5.3021		1.6667	2.4251	2.9730	3.1457	2.6325	4.4117	4.7352	6.2734	5.2387	5.5151
H7	1.0280	2.0904	2.8071	4.2390	5.3021	1.6667		2.9730	2.4251	2.6325	3.1457	4.7352	4.4117	6.2734	5.5151	5.2387
H8	2.1125	1.1003	2.1841	2.8137	4.2602	2.4251	2.9730		1.7747	3.0877	2.5251	2.5850	3.1357	4.9435	4.4640	4.8054
H9	2.1125	1.1003	2.1841	2.8137	4.2602	2.9730	2.4251	1.7747		2.5251	3.0877	3.1357	2.5850	4.9435	4.8054	4.4640
H10	2.8254	2.1821	1.1033	2.1836	2.8082	3.1457	2.6325	3.0877	2.5251		1.7794	3.0872	2.5243	3.8169	3.1588	2.6085
H11	2.8254	2.1821	1.1033	2.1836	2.8082	2.6325	3.1457	2.5251	3.0877	1.7794		2.5243	3.0872	3.8169	2.6085	3.1588
H12	4.2165	2.8069	2.1783	1.1019	2.1872	4.4117	4.7352	2.5850	3.1357	3.0872	2.5243		1.7751	2.5315	2.5371	3.0989
H13	4.2165	2.8069	2.1783	1.1019	2.1872	4.7352	4.4117	3.1357	2.5850	2.5243	3.0872	1.7751		2.5315	3.0989	2.5371
H14	6.0860	4.7834	3.5374	2.2043	1.0997	6.2734	6.2734	4.9435	4.9435	3.8169	3.8169	2.5315	2.5315		1.7850	1.7850
H15	5.3133	4.2780	2.8290	2.1944	1.1002	5.2387	5.5151	4.4640	4.8054	3.1588	2.6085	2.5371	3.0989	1.7850		1.7836
H16	5.3133	4.2780	2.8290	2.1944	1.1002	5.5151	5.2387	4.8054	4.4640	2.6085	3.1588	3.0989	2.5371	1.7850	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.185	N1	C2	H8	107.618
N1	C2	H9	107.618	C2	N1	H6	110.107
C2	N1	H7	110.107	C2	C3	C4	112.468
C2	C3	H10	109.003	C2	C3	H11	109.003
C3	C2	H8	109.321	C3	C2	H9	109.321
C3	C4	C5	112.168	C3	C4	H12	109.042
C3	C4	H13	109.042	C4	C3	H10	109.374
C4	C3	H11	109.374	C4	C5	H14	111.049
C4	C5	H15	110.241	C4	C5	H16	110.241
C5	C4	H12	109.579	C5	C4	H13	109.579
H6	N1	H7	108.327	H8	C2	H9	107.504
H10	C3	H11	107.493	H12	C4	H13	107.306
H14	C5	H15	108.465	H14	C5	H16	108.465
H15	C5	H16	108.303

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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