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	hartrees
Energy at 0K	-213.146542
Energy at 298.15K	-213.159244
Nuclear repulsion energy	185.151167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3363	2.44
2	A'	3122	2982	39.24
3	A'	3051	2914	65.60
4	A'	3042	2905	29.89
5	A'	3039	2902	18.47
6	A'	3022	2886	17.04
7	A'	1750	1671	32.22
8	A'	1544	1475	8.63
9	A'	1532	1463	0.49
10	A'	1523	1455	1.15
11	A'	1519	1451	0.49
12	A'	1452	1386	4.60
13	A'	1443	1378	7.31
14	A'	1406	1343	5.23
15	A'	1309	1250	3.25
16	A'	1174	1122	8.86
17	A'	1126	1075	9.67
18	A'	1098	1049	7.88
19	A'	1053	1006	41.77
20	A'	947	905	128.41
21	A'	914	873	52.92
22	A'	437	417	5.47
23	A'	399	381	0.40
24	A'	184	176	2.55
25	A"	3605	3443	0.61
26	A"	3119	2979	69.48
27	A"	3100	2960	54.18
28	A"	3079	2941	6.77
29	A"	3056	2919	3.00
30	A"	1532	1463	9.01
31	A"	1430	1366	1.26
32	A"	1358	1297	0.36
33	A"	1339	1279	0.03
34	A"	1259	1202	0.01
35	A"	1072	1024	0.51
36	A"	938	896	0.03
37	A"	794	758	0.71
38	A"	730	698	2.82
39	A"	291	278	53.21
40	A"	249	238	0.36
41	A"	121	116	0.01
42	A"	105	100	3.40

Atom	x (Å)	y (Å)	z (Å)
N1	2.542	0.413	0.000
C2	1.338	-0.422	0.000
C3	0.000	0.328	0.000
C4	-1.216	-0.603	0.000
C5	-2.547	0.152	0.000
H6	2.531	1.020	0.813
H7	2.531	1.020	-0.813
H8	1.388	-1.080	0.878
H9	1.388	-1.080	-0.878
H10	-0.041	0.987	-0.881
H11	-0.041	0.987	0.881
H12	-1.166	-1.262	0.879
H13	-1.166	-1.262	-0.879
H14	-3.400	-0.536	0.000
H15	-2.634	0.794	0.885
H16	-2.634	0.794	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4656	2.5435	3.8928	5.0958	1.0146	1.0146	2.0810	2.0810	2.7890	2.7890	4.1623	4.1623	6.0173	5.2655	5.2655
C2	1.4656		1.5335	2.5597	3.9270	2.0408	2.0408	1.0982	1.0982	2.1593	2.1593	2.7829	2.7829	4.7391	4.2474	4.2474
C3	2.5435	1.5335		1.5314	2.5531	2.7473	2.7473	2.1631	2.1631	1.1010	1.1010	2.1582	2.1582	3.5080	2.8181	2.8181
C4	3.8928	2.5597	1.5314		1.5310	4.1636	4.1636	2.7889	2.7889	2.1643	2.1643	1.0993	1.0993	2.1854	2.1793	2.1793
C5	5.0958	3.9270	2.5531	1.5310		5.2157	5.2157	4.2160	4.2160	2.7842	2.7842	2.1634	2.1634	1.0959	1.0967	1.0967
H6	1.0146	2.0408	2.7473	4.1636	5.2157		1.6266	2.3912	2.9283	3.0806	2.5737	4.3447	4.6622	6.1856	5.1713	5.4427
H7	1.0146	2.0408	2.7473	4.1636	5.2157	1.6266		2.9283	2.3912	2.5737	3.0806	4.6622	4.3447	6.1856	5.4427	5.1713
H8	2.0810	1.0982	2.1631	2.7889	4.2160	2.3912	2.9283		1.7566	3.0673	2.5125	2.5604	3.1055	4.8984	4.4374	4.7751
H9	2.0810	1.0982	2.1631	2.7889	4.2160	2.9283	2.3912	1.7566		2.5125	3.0673	3.1055	2.5604	4.8984	4.7751	4.4374
H10	2.7890	2.1593	1.1010	2.1643	2.7842	3.0806	2.5737	3.0673	2.5125		1.7621	3.0688	2.5138	3.7915	3.1437	2.6004
H11	2.7890	2.1593	1.1010	2.1643	2.7842	2.5737	3.0806	2.5125	3.0673	1.7621		2.5138	3.0688	3.7915	2.6004	3.1437
H12	4.1623	2.7829	2.1582	1.0993	2.1634	4.3447	4.6622	2.5604	3.1055	3.0688	2.5138		1.7583	2.5084	2.5261	3.0814
H13	4.1623	2.7829	2.1582	1.0993	2.1634	4.6622	4.3447	3.1055	2.5604	2.5138	3.0688	1.7583		2.5084	3.0814	2.5261
H14	6.0173	4.7391	3.5080	2.1854	1.0959	6.1856	6.1856	4.8984	4.8984	3.7915	3.7915	2.5084	2.5084		1.7712	1.7712
H15	5.2655	4.2474	2.8181	2.1793	1.0967	5.1713	5.4427	4.4374	4.7751	3.1437	2.6004	2.5261	3.0814	1.7712		1.7708
H16	5.2655	4.2474	2.8181	2.1793	1.0967	5.4427	5.1713	4.7751	4.4374	2.6004	3.1437	3.0814	2.5261	1.7712	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.984	N1	C2	H8	107.657
N1	C2	H9	107.657	C2	N1	H6	109.391
C2	N1	H7	109.391	C2	C3	C4	113.269
C2	C3	H10	108.987	C2	C3	H11	108.987
C3	C2	H8	109.440	C3	C2	H9	109.440
C3	C4	C5	112.961	C3	C4	H12	109.147
C3	C4	H13	109.147	C4	C3	H10	109.526
C4	C3	H11	109.526	C4	C5	H14	111.522
C4	C5	H15	110.979	C4	C5	H16	110.979
C5	C4	H12	109.575	C5	C4	H13	109.575
H6	N1	H7	106.554	H8	C2	H9	106.211
H10	C3	H11	106.306	H12	C4	H13	106.210
H14	C5	H15	107.762	H14	C5	H16	107.762
H15	C5	H16	107.668

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

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

States and conformations

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