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	hartrees
Energy at 0K	-213.070564
Energy at 298.15K	-213.083307
Nuclear repulsion energy	185.075255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3300	1.78
2	A'	3136	2986	38.58
3	A'	3059	2913	51.76
4	A'	3059	2913	37.45
5	A'	3047	2902	16.82
6	A'	3030	2885	18.04
7	A'	1728	1645	24.67
8	A'	1563	1488	3.67
9	A'	1552	1478	0.28
10	A'	1543	1469	0.89
11	A'	1539	1466	0.38
12	A'	1467	1397	2.67
13	A'	1456	1386	5.94
14	A'	1416	1349	4.49
15	A'	1320	1257	6.92
16	A'	1181	1125	9.02
17	A'	1125	1071	6.14
18	A'	1104	1051	7.83
19	A'	1059	1009	39.89
20	A'	948	903	98.41
21	A'	917	874	75.14
22	A'	439	418	5.43
23	A'	401	382	0.40
24	A'	186	177	2.54
25	A"	3553	3383	0.91
26	A"	3132	2983	58.07
27	A"	3106	2958	60.90
28	A"	3085	2938	9.96
29	A"	3061	2915	3.70
30	A"	1550	1476	6.32
31	A"	1425	1357	1.15
32	A"	1361	1296	0.28
33	A"	1344	1280	0.06
34	A"	1271	1210	0.00
35	A"	1073	1021	0.66
36	A"	945	900	0.03
37	A"	805	767	0.59
38	A"	748	712	2.60
39	A"	306	291	56.89
40	A"	257	245	0.17
41	A"	125	119	0.06
42	A"	111	105	3.48

Atom	x (Å)	y (Å)	z (Å)
N1	2.542	0.417	0.000
C2	1.337	-0.423	0.000
C3	0.000	0.326	0.000
C4	-1.214	-0.605	0.000
C5	-2.545	0.150	0.000
H6	2.518	1.035	0.813
H7	2.518	1.035	-0.813
H8	1.390	-1.080	0.880
H9	1.390	-1.080	-0.880
H10	-0.043	0.986	-0.882
H11	-0.043	0.986	0.882
H12	-1.165	-1.265	0.880
H13	-1.165	-1.265	-0.880
H14	-3.398	-0.541	0.000
H15	-2.632	0.791	0.887
H16	-2.632	0.791	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4689	2.5438	3.8933	5.0943	1.0217	1.0217	2.0843	2.0843	2.7900	2.7900	4.1645	4.1645	6.0166	5.2628	5.2628
C2	1.4689		1.5325	2.5580	3.9240	2.0451	2.0451	1.0995	1.0995	2.1602	2.1602	2.7823	2.7823	4.7361	4.2440	4.2440
C3	2.5438	1.5325		1.5306	2.5512	2.7398	2.7398	2.1642	2.1642	1.1023	1.1023	2.1591	2.1591	3.5066	2.8159	2.8159
C4	3.8933	2.5580	1.5306		1.5299	4.1578	4.1578	2.7895	2.7895	2.1641	2.1641	1.1006	1.1006	2.1842	2.1786	2.1786
C5	5.0943	3.9240	2.5512	1.5299		5.2043	5.2043	4.2154	4.2154	2.7819	2.7819	2.1632	2.1632	1.0972	1.0980	1.0980
H6	1.0217	2.0451	2.7398	4.1578	5.2043		1.6268	2.3986	2.9351	3.0720	2.5627	4.3426	4.6606	6.1763	5.1566	5.4291
H7	1.0217	2.0451	2.7398	4.1578	5.2043	1.6268		2.9351	2.3986	2.5627	3.0720	4.6606	4.3426	6.1763	5.4291	5.1566
H8	2.0843	1.0995	2.1642	2.7895	4.2154	2.3986	2.9351		1.7591	3.0701	2.5145	2.5611	3.1072	4.8973	4.4359	4.7746
H9	2.0843	1.0995	2.1642	2.7895	4.2154	2.9351	2.3986	1.7591		2.5145	3.0701	3.1072	2.5611	4.8973	4.7746	4.4359
H10	2.7900	2.1602	1.1023	2.1641	2.7819	3.0720	2.5627	3.0701	2.5145		1.7639	3.0706	2.5148	3.7901	3.1415	2.5963
H11	2.7900	2.1602	1.1023	2.1641	2.7819	2.5627	3.0720	2.5145	3.0701	1.7639		2.5148	3.0706	3.7901	2.5963	3.1415
H12	4.1645	2.7823	2.1591	1.1006	2.1632	4.3426	4.6606	2.5611	3.1072	3.0706	2.5148		1.7599	2.5068	2.5258	3.0823
H13	4.1645	2.7823	2.1591	1.1006	2.1632	4.6606	4.3426	3.1072	2.5611	2.5148	3.0706	1.7599		2.5068	3.0823	2.5258
H14	6.0166	4.7361	3.5066	2.1842	1.0972	6.1763	6.1763	4.8973	4.8973	3.7901	3.7901	2.5068	2.5068		1.7743	1.7743
H15	5.2628	4.2440	2.8159	2.1786	1.0980	5.1566	5.4291	4.4359	4.7746	3.1415	2.5963	2.5258	3.0823	1.7743		1.7734
H16	5.2628	4.2440	2.8159	2.1786	1.0980	5.4291	5.1566	4.7746	4.4359	2.5963	3.1415	3.0823	2.5258	1.7743	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.874	N1	C2	H8	107.613
N1	C2	H9	107.613	C2	N1	H6	109.068
C2	N1	H7	109.068	C2	C3	C4	113.250
C2	C3	H10	109.054	C2	C3	H11	109.054
C3	C2	H8	109.525	C3	C2	H9	109.525
C3	C4	C5	112.937	C3	C4	H12	109.189
C3	C4	H13	109.189	C4	C3	H10	109.483
C4	C3	H11	109.483	C4	C5	H14	111.417
C4	C5	H15	110.926	C4	C5	H16	110.926
C5	C4	H12	109.565	C5	C4	H13	109.565
H6	N1	H7	105.520	H8	C2	H9	106.248
H10	C3	H11	106.278	H12	C4	H13	106.170
H14	C5	H15	107.852	H14	C5	H16	107.852
H15	C5	H16	107.712

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

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

States and conformations

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