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	hartrees
Energy at 0K	-213.183015
Energy at 298.15K	-213.195740
Nuclear repulsion energy	185.688780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3353	1.22
2	A'	3165	2998	34.04
3	A'	3082	2919	66.36
4	A'	3076	2913	31.65
5	A'	3072	2909	13.43
6	A'	3052	2891	15.82
7	A'	1743	1651	34.11
8	A'	1549	1467	10.00
9	A'	1537	1456	0.86
10	A'	1528	1447	0.70
11	A'	1520	1440	0.48
12	A'	1449	1373	4.88
13	A'	1429	1353	8.12
14	A'	1400	1326	4.64
15	A'	1304	1235	1.80
16	A'	1175	1113	7.66
17	A'	1127	1067	8.54
18	A'	1103	1045	6.35
19	A'	1054	998	39.48
20	A'	943	893	100.96
21	A'	911	863	104.93
22	A'	437	414	5.68
23	A'	399	378	0.42
24	A'	183	173	2.59
25	A"	3637	3444	0.00
26	A"	3164	2997	53.31
27	A"	3140	2974	56.77
28	A"	3121	2956	7.06
29	A"	3096	2932	3.27
30	A"	1542	1460	10.05
31	A"	1429	1354	1.39
32	A"	1361	1289	0.41
33	A"	1340	1269	0.02
34	A"	1259	1192	0.01
35	A"	1073	1016	0.43
36	A"	941	891	0.01
37	A"	797	755	0.71
38	A"	735	697	3.44
39	A"	297	281	53.66
40	A"	255	242	0.36
41	A"	124	117	0.03
42	A"	107	101	3.45

Atom	x (Å)	y (Å)	z (Å)
N1	2.538	0.397	0.000
C2	1.330	-0.428	0.000
C3	0.000	0.327	0.000
C4	-1.216	-0.596	0.000
C5	-2.538	0.166	0.000
H6	2.534	1.001	0.814
H7	2.534	1.001	-0.814
H8	1.375	-1.083	0.877
H9	1.375	-1.083	-0.877
H10	-0.037	0.983	-0.879
H11	-0.037	0.983	0.879
H12	-1.168	-1.251	0.877
H13	-1.168	-1.251	-0.877
H14	-3.394	-0.513	0.000
H15	-2.619	0.806	0.883
H16	-2.619	0.806	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4623	2.5385	3.8823	5.0804	1.0134	1.0134	2.0759	2.0759	2.7832	2.7832	4.1499	4.1499	6.0007	5.2473	5.2473
C2	1.4623		1.5291	2.5512	3.9131	2.0376	2.0376	1.0953	1.0953	2.1525	2.1525	2.7732	2.7732	4.7246	4.2302	4.2302
C3	2.5385	1.5291		1.5260	2.5427	2.7451	2.7451	2.1556	2.1556	1.0981	1.0981	2.1507	2.1507	3.4960	2.8048	2.8048
C4	3.8823	2.5512	1.5260		1.5260	4.1555	4.1555	2.7782	2.7782	2.1576	2.1576	1.0963	1.0963	2.1797	2.1711	2.1711
C5	5.0804	3.9131	2.5427	1.5260		5.2034	5.2034	4.2000	4.2000	2.7736	2.7736	2.1575	2.1575	1.0928	1.0933	1.0933
H6	1.0134	2.0376	2.7451	4.1555	5.2034		1.6274	2.3850	2.9225	3.0782	2.5716	4.3338	4.6516	6.1714	5.1564	5.4279
H7	1.0134	2.0376	2.7451	4.1555	5.2034	1.6274		2.9225	2.3850	2.5716	3.0782	4.6516	4.3338	6.1714	5.4279	5.1564
H8	2.0759	1.0953	2.1556	2.7782	4.2000	2.3850	2.9225		1.7531	3.0573	2.5026	2.5493	3.0943	4.8823	4.4182	4.7556
H9	2.0759	1.0953	2.1556	2.7782	4.2000	2.9225	2.3850	1.7531		2.5026	3.0573	3.0943	2.5493	4.8823	4.7556	4.4182
H10	2.7832	2.1525	1.0981	2.1576	2.7736	3.0782	2.5716	3.0573	2.5026		1.7590	3.0593	2.5046	3.7786	3.1308	2.5876
H11	2.7832	2.1525	1.0981	2.1576	2.7736	2.5716	3.0782	2.5026	3.0573	1.7590		2.5046	3.0593	3.7786	2.5876	3.1308
H12	4.1499	2.7732	2.1507	1.0963	2.1575	4.3338	4.6516	2.5493	3.0943	3.0593	2.5046		1.7547	2.5035	2.5174	3.0717
H13	4.1499	2.7732	2.1507	1.0963	2.1575	4.6516	4.3338	3.0943	2.5493	2.5046	3.0593	1.7547		2.5035	3.0717	2.5174
H14	6.0007	4.7246	3.4960	2.1797	1.0928	6.1714	6.1714	4.8823	4.8823	3.7786	3.7786	2.5035	2.5035		1.7663	1.7663
H15	5.2473	4.2302	2.8048	2.1711	1.0933	5.1564	5.4279	4.4182	4.7556	3.1308	2.5876	2.5174	3.0717	1.7663		1.7658
H16	5.2473	4.2302	2.8048	2.1711	1.0933	5.4279	5.1564	4.7556	4.4182	2.5876	3.1308	3.0717	2.5174	1.7663	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.104	N1	C2	H8	107.653
N1	C2	H9	107.653	C2	N1	H6	109.444
C2	N1	H7	109.444	C2	C3	C4	113.243
C2	C3	H10	108.926	C2	C3	H11	108.926
C3	C2	H8	109.331	C3	C2	H9	109.331
C3	C4	C5	112.840	C3	C4	H12	109.100
C3	C4	H13	109.100	C4	C3	H10	109.538
C4	C3	H11	109.538	C4	C5	H14	111.609
C4	C5	H15	110.884	C4	C5	H16	110.884
C5	C4	H12	109.635	C5	C4	H13	109.635
H6	N1	H7	106.826	H8	C2	H9	106.322
H10	C3	H11	106.441	H12	C4	H13	106.317
H14	C5	H15	107.795	H14	C5	H16	107.795
H15	C5	H16	107.710

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

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