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	hartrees
Energy at 0K	-211.673872
Energy at 298.15K	-211.686573
Nuclear repulsion energy	183.093006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3284	4.41
2	A'	3099	3014	33.59
3	A'	3041	2956	50.85
4	A'	3033	2949	22.93
5	A'	3030	2946	10.53
6	A'	3014	2931	9.32
7	A'	1754	1706	17.16
8	A'	1587	1543	5.44
9	A'	1577	1534	1.11
10	A'	1567	1524	0.20
11	A'	1560	1517	0.53
12	A'	1479	1438	3.65
13	A'	1423	1384	1.82
14	A'	1416	1377	1.88
15	A'	1337	1300	0.93
16	A'	1160	1127	6.72
17	A'	1080	1050	12.14
18	A'	1040	1011	4.64
19	A'	988	961	34.42
20	A'	906	881	2.04
21	A'	819	797	215.20
22	A'	427	416	5.52
23	A'	394	383	0.27
24	A'	182	177	2.48
25	A"	3469	3373	4.21
26	A"	3101	3015	70.08
27	A"	3087	3001	29.47
28	A"	3065	2980	2.79
29	A"	3044	2960	1.24
30	A"	1582	1538	6.62
31	A"	1423	1383	1.90
32	A"	1378	1340	0.19
33	A"	1358	1320	0.00
34	A"	1282	1247	0.03
35	A"	1090	1060	0.71
36	A"	957	931	0.00
37	A"	809	787	0.98
38	A"	748	727	3.60
39	A"	307	299	62.37
40	A"	252	245	0.04
41	A"	125	122	0.75
42	A"	111	108	2.74

Atom	x (Å)	y (Å)	z (Å)
N1	2.577	0.393	0.000
C2	1.341	-0.454	0.000
C3	0.000	0.334	0.000
C4	-1.238	-0.602	0.000
C5	-2.574	0.192	0.000
H6	2.597	0.993	0.833
H7	2.597	0.993	-0.833
H8	1.382	-1.103	0.887
H9	1.382	-1.103	-0.887
H10	-0.034	0.986	-0.889
H11	-0.034	0.986	0.889
H12	-1.196	-1.253	0.887
H13	-1.196	-1.253	-0.887
H14	-3.438	-0.488	0.000
H15	-2.636	0.833	0.891
H16	-2.636	0.833	-0.891

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4982	2.5781	3.9431	5.1558	1.0267	1.0267	2.1104	2.1104	2.8216	2.8216	4.2113	4.2113	6.0792	5.3077	5.3077
C2	1.4982		1.5555	2.5837	3.9686	2.0887	2.0887	1.0998	1.0998	2.1802	2.1802	2.8042	2.8042	4.7790	4.2745	4.2745
C3	2.5781	1.5555		1.5520	2.5784	2.8056	2.8056	2.1820	2.1820	1.1027	1.1027	2.1764	2.1764	3.5346	2.8274	2.8274
C4	3.9431	2.5837	1.5520		1.5542	4.2360	4.2360	2.8110	2.8110	2.1817	2.1817	1.1014	1.1014	2.2023	2.1926	2.1926
C5	5.1558	3.9686	2.5784	1.5542		5.2988	5.2988	4.2563	4.2563	2.8061	2.8061	2.1854	2.1854	1.0991	1.0996	1.0996
H6	1.0267	2.0887	2.8056	4.2360	5.2988		1.6657	2.4234	2.9709	3.1443	2.6315	4.4084	4.7317	6.2692	5.2360	5.5123
H7	1.0267	2.0887	2.8056	4.2360	5.2988	1.6657		2.9709	2.4234	2.6315	3.1443	4.7317	4.4084	6.2692	5.5123	5.2360
H8	2.1104	1.0998	2.1820	2.8110	4.2563	2.4234	2.9709		1.7731	3.0855	2.5234	2.5822	3.1326	4.9387	4.4604	4.8016
H9	2.1104	1.0998	2.1820	2.8110	4.2563	2.9709	2.4234	1.7731		2.5234	3.0855	3.1326	2.5822	4.9387	4.8016	4.4604
H10	2.8216	2.1802	1.1027	2.1817	2.8061	3.1443	2.6315	3.0855	2.5234		1.7782	3.0850	2.5224	3.8141	3.1568	2.6069
H11	2.8216	2.1802	1.1027	2.1817	2.8061	2.6315	3.1443	2.5234	3.0855	1.7782		2.5224	3.0850	3.8141	2.6069	3.1568
H12	4.2113	2.8042	2.1764	1.1014	2.1854	4.4084	4.7317	2.5822	3.1326	3.0850	2.5224		1.7739	2.5291	2.5352	3.0967
H13	4.2113	2.8042	2.1764	1.1014	2.1854	4.7317	4.4084	3.1326	2.5822	2.5224	3.0850	1.7739		2.5291	3.0967	2.5352
H14	6.0792	4.7790	3.5346	2.2023	1.0991	6.2692	6.2692	4.9387	4.9387	3.8141	3.8141	2.5291	2.5291		1.7839	1.7839
H15	5.3077	4.2745	2.8274	2.1926	1.0996	5.2360	5.5123	4.4604	4.8016	3.1568	2.6069	2.5352	3.0967	1.7839		1.7825
H16	5.3077	4.2745	2.8274	2.1926	1.0996	5.5123	5.2360	4.8016	4.4604	2.6069	3.1568	3.0967	2.5352	1.7839	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.171	N1	C2	H8	107.656
N1	C2	H9	107.656	C2	N1	H6	110.235
C2	N1	H7	110.235	C2	C3	C4	112.493
C2	C3	H10	109.013	C2	C3	H11	109.013
C3	C2	H8	109.323	C3	C2	H9	109.323
C3	C4	C5	112.210	C3	C4	H12	109.035
C3	C4	H13	109.035	C4	C3	H10	109.365
C4	C3	H11	109.365	C4	C5	H14	111.039
C4	C5	H15	110.250	C4	C5	H16	110.250
C5	C4	H12	109.576	C5	C4	H13	109.576
H6	N1	H7	108.428	H8	C2	H9	107.433
H10	C3	H11	107.462	H12	C4	H13	107.281
H14	C5	H15	108.462	H14	C5	H16	108.462
H15	C5	H16	108.302

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

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

States and conformations

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