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	hartrees
Energy at 0K	-213.013774
Energy at 298.15K	-213.026606
Nuclear repulsion energy	186.128330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3377	0.95
2	A'	3206	2966	47.87
3	A'	3142	2907	67.53
4	A'	3132	2898	29.79
5	A'	3126	2893	28.92
6	A'	3110	2878	22.32
7	A'	1797	1662	34.53
8	A'	1591	1472	7.82
9	A'	1580	1462	0.55
10	A'	1571	1453	0.94
11	A'	1566	1449	0.40
12	A'	1500	1388	5.68
13	A'	1494	1382	6.98
14	A'	1454	1345	5.66
15	A'	1353	1252	3.77
16	A'	1205	1115	7.67
17	A'	1157	1071	16.51
18	A'	1123	1039	6.21
19	A'	1076	996	34.65
20	A'	967	894	98.51
21	A'	931	862	104.97
22	A'	448	415	5.63
23	A'	409	379	0.40
24	A'	190	175	2.58
25	A"	3730	3451	0.04
26	A"	3204	2965	91.69
27	A"	3187	2949	54.72
28	A"	3163	2927	8.43
29	A"	3139	2905	3.77
30	A"	1580	1462	8.66
31	A"	1471	1362	0.93
32	A"	1402	1297	0.36
33	A"	1379	1276	0.04
34	A"	1296	1200	0.00
35	A"	1101	1018	0.47
36	A"	965	893	0.03
37	A"	817	756	0.65
38	A"	755	699	2.68
39	A"	293	271	53.91
40	A"	259	240	0.59
41	A"	125	116	0.01
42	A"	110	102	3.65

Atom	x (Å)	y (Å)	z (Å)
N1	2.527	0.415	0.000
C2	1.333	-0.418	0.000
C3	0.000	0.327	0.000
C4	-1.209	-0.602	0.000
C5	-2.537	0.148	0.000
H6	2.531	1.013	0.808
H7	2.531	1.013	-0.808
H8	1.384	-1.071	0.871
H9	1.384	-1.071	-0.871
H10	-0.042	0.982	-0.875
H11	-0.042	0.982	0.875
H12	-1.160	-1.256	0.873
H13	-1.160	-1.256	-0.873
H14	-3.382	-0.537	0.000
H15	-2.627	0.785	0.879
H16	-2.627	0.785	-0.879

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4563	2.5287	3.8724	5.0709	1.0057	1.0057	2.0676	2.0676	2.7725	2.7725	4.1413	4.1413	5.9855	5.2415	5.2415
C2	1.4563		1.5271	2.5488	3.9107	2.0341	2.0341	1.0902	1.0902	2.1481	2.1481	2.7710	2.7710	4.7164	4.2307	4.2307
C3	2.5287	1.5271		1.5249	2.5430	2.7437	2.7437	2.1520	2.1520	1.0931	1.0931	2.1477	2.1477	3.4908	2.8075	2.8075
C4	3.8724	2.5488	1.5249		1.5244	4.1532	4.1532	2.7760	2.7760	2.1528	2.1528	1.0915	1.0915	2.1737	2.1689	2.1689
C5	5.0709	3.9107	2.5430	1.5244		5.2038	5.2038	4.1975	4.1975	2.7718	2.7718	2.1506	2.1506	1.0884	1.0891	1.0891
H6	1.0057	2.0341	2.7437	4.1532	5.2038		1.6163	2.3801	2.9124	3.0742	2.5736	4.3331	4.6472	6.1659	5.1630	5.4312
H7	1.0057	2.0341	2.7437	4.1532	5.2038	1.6163		2.9124	2.3801	2.5736	3.0742	4.6472	4.3331	6.1659	5.4312	5.1630
H8	2.0676	1.0902	2.1520	2.7760	4.1975	2.3801	2.9124		1.7430	3.0491	2.4997	2.5512	3.0904	4.8746	4.4196	4.7536
H9	2.0676	1.0902	2.1520	2.7760	4.1975	2.9124	2.3801	1.7430		2.4997	3.0491	3.0904	2.5512	4.8746	4.7536	4.4196
H10	2.7725	2.1481	1.0931	2.1528	2.7718	3.0742	2.5736	3.0491	2.4997		1.7490	3.0509	2.5011	3.7721	3.1296	2.5923
H11	2.7725	2.1481	1.0931	2.1528	2.7718	2.5736	3.0742	2.4997	3.0491	1.7490		2.5011	3.0509	3.7721	2.5923	3.1296
H12	4.1413	2.7710	2.1477	1.0915	2.1506	4.3331	4.6472	2.5512	3.0904	3.0509	2.5011		1.7453	2.4926	2.5126	3.0628
H13	4.1413	2.7710	2.1477	1.0915	2.1506	4.6472	4.3331	3.0904	2.5512	2.5011	3.0509	1.7453		2.4926	3.0628	2.5126
H14	5.9855	4.7164	3.4908	2.1737	1.0884	6.1659	6.1659	4.8746	4.8746	3.7721	3.7721	2.4926	2.4926		1.7581	1.7581
H15	5.2415	4.2307	2.8075	2.1689	1.0891	5.1630	5.4312	4.4196	4.7536	3.1296	2.5923	2.5126	3.0628	1.7581		1.7578
H16	5.2415	4.2307	2.8075	2.1689	1.0891	5.4312	5.1630	4.7536	4.4196	2.5923	3.1296	3.0628	2.5126	1.7581	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.883	N1	C2	H8	107.706
N1	C2	H9	107.706	C2	N1	H6	110.077
C2	N1	H7	110.077	C2	C3	C4	113.256
C2	C3	H10	109.012	C2	C3	H11	109.012
C3	C2	H8	109.478	C3	C2	H9	109.478
C3	C4	C5	113.012	C3	C4	H12	109.224
C3	C4	H13	109.224	C4	C3	H10	109.527
C4	C3	H11	109.527	C4	C5	H14	111.508
C4	C5	H15	111.079	C4	C5	H16	111.079
C5	C4	H12	109.490	C5	C4	H13	109.490
H6	N1	H7	106.950	H8	C2	H9	106.137
H10	C3	H11	106.265	H12	C4	H13	106.171
H14	C5	H15	107.691	H14	C5	H16	107.691
H15	C5	H16	107.610

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

using model chemistry: CISD/6-311G*

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/6-311G*

States and conformations

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