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	hartrees
Energy at 0K	-213.271077
Energy at 298.15K	-213.283789
Nuclear repulsion energy	185.700282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3349	0.73
2	A'	3167	3004	32.86
3	A'	3080	2922	69.97
4	A'	3075	2917	29.44
5	A'	3071	2914	9.08
6	A'	3052	2895	14.73
7	A'	1661	1575	22.90
8	A'	1528	1450	5.53
9	A'	1519	1441	0.50
10	A'	1508	1430	0.33
11	A'	1499	1422	0.19
12	A'	1429	1356	3.10
13	A'	1424	1350	8.34
14	A'	1390	1319	3.91
15	A'	1293	1226	4.18
16	A'	1170	1110	6.36
17	A'	1123	1066	11.23
18	A'	1102	1045	3.54
19	A'	1051	997	26.14
20	A'	937	889	69.14
21	A'	901	855	107.13
22	A'	432	410	5.32
23	A'	395	375	0.54
24	A'	178	169	2.43
25	A"	3622	3436	0.05
26	A"	3164	3002	50.35
27	A"	3137	2976	57.99
28	A"	3120	2960	4.60
29	A"	3096	2937	2.90
30	A"	1521	1443	7.43
31	A"	1410	1338	1.44
32	A"	1342	1273	0.44
33	A"	1324	1256	0.01
34	A"	1247	1183	0.00
35	A"	1059	1005	0.64
36	A"	934	886	0.05
37	A"	800	759	0.43
38	A"	747	709	2.14
39	A"	304	288	47.95
40	A"	254	241	0.28
41	A"	121	115	0.00
42	A"	102	97	2.90

Atom	x (Å)	y (Å)	z (Å)
N1	2.533	0.419	0.000
C2	1.336	-0.422	0.000
C3	0.000	0.323	0.000
C4	-1.211	-0.606	0.000
C5	-2.537	0.151	0.000
H6	2.502	1.033	0.809
H7	2.502	1.033	-0.809
H8	1.383	-1.076	0.878
H9	1.383	-1.076	-0.878
H10	-0.042	0.978	-0.881
H11	-0.042	0.978	0.881
H12	-1.160	-1.260	0.879
H13	-1.160	-1.260	-0.879
H14	-3.390	-0.533	0.000
H15	-2.616	0.791	0.884
H16	-2.616	0.791	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4634	2.5350	3.8821	5.0771	1.0157	1.0157	2.0809	2.0809	2.7780	2.7780	4.1511	4.1511	5.9992	5.2377	5.2377
C2	1.4634		1.5290	2.5533	3.9145	2.0322	2.0322	1.0960	1.0960	2.1521	2.1521	2.7754	2.7754	4.7269	4.2269	4.2269
C3	2.5350	1.5290		1.5264	2.5427	2.7232	2.7232	2.1538	2.1538	1.0986	1.0986	2.1504	2.1504	3.4964	2.8008	2.8008
C4	3.8821	2.5533	1.5264		1.5268	4.1382	4.1382	2.7783	2.7783	2.1573	2.1573	1.0968	1.0968	2.1802	2.1696	2.1696
C5	5.0771	3.9145	2.5427	1.5268		5.1785	5.1785	4.1998	4.1998	2.7724	2.7724	2.1587	2.1587	1.0935	1.0943	1.0943
H6	1.0157	2.0322	2.7232	4.1382	5.1785		1.6172	2.3884	2.9231	3.0536	2.5447	4.3209	4.6383	6.1495	5.1238	5.3957
H7	1.0157	2.0322	2.7232	4.1382	5.1785	1.6172		2.9231	2.3884	2.5447	3.0536	4.6383	4.3209	6.1495	5.3957	5.1238
H8	2.0809	1.0960	2.1538	2.7783	4.1998	2.3884	2.9231		1.7563	3.0563	2.4994	2.5492	3.0961	4.8831	4.4128	4.7517
H9	2.0809	1.0960	2.1538	2.7783	4.1998	2.9231	2.3884	1.7563		2.4994	3.0563	3.0961	2.5492	4.8831	4.7517	4.4128
H10	2.7780	2.1521	1.0986	2.1573	2.7724	3.0536	2.5447	3.0563	2.4994		1.7616	3.0590	2.5022	3.7777	3.1270	2.5812
H11	2.7780	2.1521	1.0986	2.1573	2.7724	2.5447	3.0536	2.4994	3.0563	1.7616		2.5022	3.0590	3.7777	2.5812	3.1270
H12	4.1511	2.7754	2.1504	1.0968	2.1587	4.3209	4.6383	2.5492	3.0961	3.0590	2.5022		1.7580	2.5050	2.5152	3.0717
H13	4.1511	2.7754	2.1504	1.0968	2.1587	4.6383	4.3209	3.0961	2.5492	2.5022	3.0590	1.7580		2.5050	3.0717	2.5152
H14	5.9992	4.7269	3.4964	2.1802	1.0935	6.1495	6.1495	4.8831	4.8831	3.7777	3.7777	2.5050	2.5050		1.7701	1.7701
H15	5.2377	4.2269	2.8008	2.1696	1.0943	5.1238	5.3957	4.4128	4.7517	3.1270	2.5812	2.5152	3.0717	1.7701		1.7686
H16	5.2377	4.2269	2.8008	2.1696	1.0943	5.3957	5.1238	4.7517	4.4128	2.5812	3.1270	3.0717	2.5152	1.7701	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.784	N1	C2	H8	107.928
N1	C2	H9	107.928	C2	N1	H6	108.774
C2	N1	H7	108.774	C2	C3	C4	113.367
C2	C3	H10	108.875	C2	C3	H11	108.875
C3	C2	H8	109.156	C3	C2	H9	109.156
C3	C4	C5	112.770	C3	C4	H12	109.021
C3	C4	H13	109.021	C4	C3	H10	109.453
C4	C3	H11	109.453	C4	C5	H14	111.549
C4	C5	H15	110.655	C4	C5	H16	110.655
C5	C4	H12	109.648	C5	C4	H13	109.648
H6	N1	H7	105.517	H8	C2	H9	106.494
H10	C3	H11	106.593	H12	C4	H13	106.538
H14	C5	H15	108.011	H14	C5	H16	108.011
H15	C5	H16	107.825

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)