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	hartrees
Energy at 0K	-213.153682
Energy at 298.15K	-213.166374
Nuclear repulsion energy	185.051802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3354	3.30
2	A'	3106	2974	43.15
3	A'	3039	2909	66.04
4	A'	3031	2902	30.44
5	A'	3025	2896	22.31
6	A'	3009	2881	19.61
7	A'	1746	1672	31.07
8	A'	1542	1477	7.57
9	A'	1530	1465	0.44
10	A'	1521	1457	1.04
11	A'	1517	1452	0.52
12	A'	1449	1388	4.10
13	A'	1439	1378	7.47
14	A'	1403	1343	5.33
15	A'	1306	1250	3.80
16	A'	1171	1121	9.32
17	A'	1119	1072	8.54
18	A'	1094	1048	8.05
19	A'	1050	1005	43.57
20	A'	945	905	128.05
21	A'	912	873	49.96
22	A'	435	417	5.50
23	A'	398	381	0.37
24	A'	184	176	2.58
25	A"	3585	3432	1.13
26	A"	3104	2972	76.64
27	A"	3085	2953	55.79
28	A"	3063	2932	7.97
29	A"	3039	2910	3.28
30	A"	1530	1465	8.54
31	A"	1427	1366	1.34
32	A"	1355	1297	0.39
33	A"	1336	1279	0.03
34	A"	1257	1203	0.00
35	A"	1069	1024	0.51
36	A"	936	896	0.04
37	A"	792	758	0.71
38	A"	729	698	2.54
39	A"	293	280	52.57
40	A"	249	239	0.32
41	A"	121	116	0.01
42	A"	105	100	3.35

Atom	x (Å)	y (Å)	z (Å)
N1	2.544	0.413	0.000
C2	1.338	-0.423	0.000
C3	0.000	0.327	0.000
C4	-1.217	-0.603	0.000
C5	-2.548	0.153	0.000
H6	2.531	1.021	0.814
H7	2.531	1.021	-0.814
H8	1.389	-1.080	0.879
H9	1.389	-1.080	-0.879
H10	-0.041	0.987	-0.882
H11	-0.041	0.987	0.882
H12	-1.167	-1.262	0.880
H13	-1.167	-1.262	-0.880
H14	-3.402	-0.535	0.000
H15	-2.635	0.795	0.886
H16	-2.635	0.795	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4670	2.5453	3.8954	5.0985	1.0157	1.0157	2.0825	2.0825	2.7906	2.7906	4.1652	4.1652	6.0209	5.2682	5.2682
C2	1.4670		1.5341	2.5611	3.9286	2.0416	2.0416	1.0990	1.0990	2.1601	2.1601	2.7845	2.7845	4.7414	4.2492	4.2492
C3	2.5453	1.5341		1.5318	2.5539	2.7473	2.7473	2.1641	2.1641	1.1018	1.1018	2.1591	2.1591	3.5095	2.8192	2.8192
C4	3.8954	2.5611	1.5318		1.5314	4.1644	4.1644	2.7907	2.7907	2.1654	2.1654	1.1001	1.1001	2.1864	2.1801	2.1801
C5	5.0985	3.9286	2.5539	1.5314		5.2162	5.2162	4.2181	4.2181	2.7854	2.7854	2.1643	2.1643	1.0967	1.0975	1.0975
H6	1.0157	2.0416	2.7473	4.1644	5.2162		1.6272	2.3922	2.9298	3.0803	2.5727	4.3460	4.6638	6.1870	5.1714	5.4431
H7	1.0157	2.0416	2.7473	4.1644	5.2162	1.6272		2.9298	2.3922	2.5727	3.0803	4.6638	4.3460	6.1870	5.4431	5.1714
H8	2.0825	1.0990	2.1641	2.7907	4.2181	2.3922	2.9298		1.7583	3.0688	2.5134	2.5621	3.1078	4.9011	4.4395	4.7775
H9	2.0825	1.0990	2.1641	2.7907	4.2181	2.9298	2.3922	1.7583		2.5134	3.0688	3.1078	2.5621	4.9011	4.7775	4.4395
H10	2.7906	2.1601	1.1018	2.1654	2.7854	3.0803	2.5727	3.0688	2.5134		1.7634	3.0706	2.5151	3.7935	3.1453	2.6015
H11	2.7906	2.1601	1.1018	2.1654	2.7854	2.5727	3.0803	2.5134	3.0688	1.7634		2.5151	3.0706	3.7935	2.6015	3.1453
H12	4.1652	2.7845	2.1591	1.1001	2.1643	4.3460	4.6638	2.5621	3.1078	3.0706	2.5151		1.7596	2.5096	2.5272	3.0830
H13	4.1652	2.7845	2.1591	1.1001	2.1643	4.6638	4.3460	3.1078	2.5621	2.5151	3.0706	1.7596		2.5096	3.0830	2.5272
H14	6.0209	4.7414	3.5095	2.1864	1.0967	6.1870	6.1870	4.9011	4.9011	3.7935	3.7935	2.5096	2.5096		1.7724	1.7724
H15	5.2682	4.2492	2.8192	2.1801	1.0975	5.1714	5.4431	4.4395	4.7775	3.1453	2.6015	2.5272	3.0830	1.7724		1.7720
H16	5.2682	4.2492	2.8192	2.1801	1.0975	5.4431	5.1714	4.7775	4.4395	2.6015	3.1453	3.0830	2.5272	1.7724	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.995	N1	C2	H8	107.635
N1	C2	H9	107.635	C2	N1	H6	109.288
C2	N1	H7	109.288	C2	C3	C4	113.302
C2	C3	H10	108.964	C2	C3	H11	108.964
C3	C2	H8	109.436	C3	C2	H9	109.436
C3	C4	C5	112.972	C3	C4	H12	109.140
C3	C4	H13	109.140	C4	C3	H10	109.532
C4	C3	H11	109.532	C4	C5	H14	111.528
C4	C5	H15	110.977	C4	C5	H16	110.977
C5	C4	H12	109.576	C5	C4	H13	109.576
H6	N1	H7	106.465	H8	C2	H9	106.256
H10	C3	H11	106.304	H12	C4	H13	106.211
H14	C5	H15	107.762	H14	C5	H16	107.762
H15	C5	H16	107.667

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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