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	hartrees
Energy at 0K	-212.940129
Energy at 298.15K	-212.952990
Nuclear repulsion energy	186.105193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3340	0.16
2	A'	3236	2989	39.61
3	A'	3162	2921	57.99
4	A'	3157	2916	31.68
5	A'	3148	2908	19.44
6	A'	3131	2892	19.58
7	A'	1777	1641	28.85
8	A'	1609	1487	4.05
9	A'	1599	1477	0.37
10	A'	1589	1468	0.86
11	A'	1586	1465	0.34
12	A'	1517	1401	3.84
13	A'	1508	1393	6.15
14	A'	1465	1353	4.83
15	A'	1364	1260	6.46
16	A'	1214	1122	7.79
17	A'	1163	1074	13.86
18	A'	1132	1046	6.09
19	A'	1085	1002	33.32
20	A'	972	898	77.12
21	A'	935	864	122.30
22	A'	451	417	5.57
23	A'	412	380	0.44
24	A'	192	177	2.55
25	A"	3705	3422	0.02
26	A"	3232	2986	64.34
27	A"	3210	2965	59.09
28	A"	3187	2944	10.19
29	A"	3163	2922	3.96
30	A"	1596	1475	6.67
31	A"	1468	1356	0.82
32	A"	1405	1298	0.26
33	A"	1385	1279	0.08
34	A"	1308	1208	0.01
35	A"	1102	1018	0.57
36	A"	972	897	0.02
37	A"	827	764	0.58
38	A"	768	710	2.71
39	A"	306	283	58.63
40	A"	262	242	0.27
41	A"	128	118	0.04
42	A"	114	105	3.60

Atom	x (Å)	y (Å)	z (Å)
N1	2.526	0.419	0.000
C2	1.332	-0.418	0.000
C3	0.000	0.326	0.000
C4	-1.208	-0.604	0.000
C5	-2.535	0.145	0.000
H6	2.521	1.025	0.809
H7	2.521	1.025	-0.809
H8	1.385	-1.071	0.872
H9	1.385	-1.071	-0.872
H10	-0.044	0.981	-0.875
H11	-0.044	0.981	0.875
H12	-1.158	-1.258	0.873
H13	-1.158	-1.258	-0.873
H14	-3.379	-0.544	0.000
H15	-2.624	0.782	0.880
H16	-2.624	0.782	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4578	2.5276	3.8712	5.0682	1.0111	1.0111	2.0692	2.0692	2.7723	2.7723	4.1408	4.1408	5.9827	5.2373	5.2373
C2	1.4578		1.5262	2.5468	3.9079	2.0374	2.0374	1.0910	1.0910	2.1488	2.1488	2.7695	2.7695	4.7128	4.2269	4.2269
C3	2.5276	1.5262		1.5246	2.5414	2.7381	2.7381	2.1525	2.1525	1.0938	1.0938	2.1481	2.1481	3.4891	2.8050	2.8050
C4	3.8712	2.5468	1.5246		1.5237	4.1486	4.1486	2.7754	2.7754	2.1525	2.1525	1.0921	1.0921	2.1720	2.1680	2.1680
C5	5.0682	3.9079	2.5414	1.5237		5.1951	5.1951	4.1960	4.1960	2.7696	2.7696	2.1507	2.1507	1.0891	1.0899	1.0899
H6	1.0111	2.0374	2.7381	4.1486	5.1951		1.6178	2.3851	2.9174	3.0684	2.5659	4.3304	4.6452	6.1581	5.1512	5.4206
H7	1.0111	2.0374	2.7381	4.1486	5.1951	1.6178		2.9174	2.3851	2.5659	3.0684	4.6452	4.3304	6.1581	5.4206	5.1512
H8	2.0692	1.0910	2.1525	2.7754	4.1960	2.3851	2.9174		1.7448	3.0509	2.5008	2.5503	3.0905	4.8720	4.4168	4.7517
H9	2.0692	1.0910	2.1525	2.7754	4.1960	2.9174	2.3851	1.7448		2.5008	3.0509	3.0905	2.5503	4.8720	4.7517	4.4168
H10	2.7723	2.1488	1.0938	2.1525	2.7696	3.0684	2.5659	3.0509	2.5008		1.7503	3.0516	2.5011	3.7701	3.1271	2.5881
H11	2.7723	2.1488	1.0938	2.1525	2.7696	2.5659	3.0684	2.5008	3.0509	1.7503		2.5011	3.0516	3.7701	2.5881	3.1271
H12	4.1408	2.7695	2.1481	1.0921	2.1507	4.3304	4.6452	2.5503	3.0905	3.0516	2.5011		1.7465	2.4909	2.5117	3.0631
H13	4.1408	2.7695	2.1481	1.0921	2.1507	4.6452	4.3304	3.0905	2.5503	2.5011	3.0516	1.7465		2.4909	3.0631	2.5117
H14	5.9827	4.7128	3.4891	2.1720	1.0891	6.1581	6.1581	4.8720	4.8720	3.7701	3.7701	2.4909	2.4909		1.7607	1.7607
H15	5.2373	4.2269	2.8050	2.1680	1.0899	5.1512	5.4206	4.4168	4.7517	3.1271	2.5881	2.5117	3.0631	1.7607		1.7601
H16	5.2373	4.2269	2.8050	2.1680	1.0899	5.4206	5.1512	4.7517	4.4168	2.5881	3.1271	3.0631	2.5117	1.7607	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.763	N1	C2	H8	107.684
N1	C2	H9	107.684	C2	N1	H6	109.894
C2	N1	H7	109.894	C2	C3	C4	113.188
C2	C3	H10	109.087	C2	C3	H11	109.087
C3	C2	H8	109.538	C3	C2	H9	109.538
C3	C4	C5	112.963	C3	C4	H12	109.237
C3	C4	H13	109.237	C4	C3	H10	109.483
C4	C3	H11	109.483	C4	C5	H14	111.371
C4	C5	H15	111.004	C4	C5	H16	111.004
C5	C4	H12	109.497	C5	C4	H13	109.497
H6	N1	H7	106.255	H8	C2	H9	106.195
H10	C3	H11	106.277	H12	C4	H13	106.182
H14	C5	H15	107.804	H14	C5	H16	107.804
H15	C5	H16	107.690

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

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

States and conformations

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