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	hartrees
Energy at 0K	-212.713353
Energy at 298.15K	-212.726028
Nuclear repulsion energy	183.457269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3354	0.44
2	A'	3139	2983	41.21
3	A'	3059	2906	57.09
4	A'	3054	2901	31.17
5	A'	3041	2889	30.35
6	A'	3025	2874	15.06
7	A'	1748	1660	26.66
8	A'	1583	1504	4.24
9	A'	1572	1493	0.69
10	A'	1564	1486	0.44
11	A'	1555	1478	0.58
12	A'	1485	1411	2.51
13	A'	1438	1366	4.49
14	A'	1428	1357	2.07
15	A'	1345	1278	1.91
16	A'	1170	1112	6.99
17	A'	1107	1051	7.82
18	A'	1091	1037	3.33
19	A'	1021	970	20.20
20	A'	930	884	6.16
21	A'	738	701	320.82
22	A'	436	415	8.26
23	A'	399	379	0.54
24	A'	185	176	2.67
25	A"	3651	3469	0.11
26	A"	3138	2981	63.02
27	A"	3114	2959	59.31
28	A"	3087	2933	18.69
29	A"	3063	2911	2.34
30	A"	1574	1495	6.52
31	A"	1416	1346	0.41
32	A"	1369	1301	0.19
33	A"	1355	1288	0.24
34	A"	1294	1230	0.07
35	A"	1074	1020	0.07
36	A"	955	907	0.06
37	A"	815	774	0.57
38	A"	753	715	2.77
39	A"	291	276	61.50
40	A"	252	239	0.06
41	A"	125	119	0.36
42	A"	108	102	3.12

Atom	x (Å)	y (Å)	z (Å)
N1	2.568	0.376	0.000
C2	1.337	-0.448	0.000
C3	0.000	0.334	0.000
C4	-1.243	-0.585	0.000
C5	-2.575	0.199	0.000
H6	2.680	0.940	0.839
H7	2.680	0.940	-0.839
H8	1.376	-1.104	0.883
H9	1.376	-1.104	-0.883
H10	-0.029	0.993	-0.886
H11	-0.029	0.993	0.886
H12	-1.203	-1.244	0.884
H13	-1.203	-1.244	-0.884
H14	-3.438	-0.482	0.000
H15	-2.648	0.841	0.889
H16	-2.648	0.841	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4807	2.5679	3.9302	5.1459	1.0171	1.0171	2.0949	2.0949	2.8122	2.8122	4.1978	4.1978	6.0668	5.3110	5.3110
C2	1.4807		1.5495	2.5844	3.9659	2.1056	2.1056	1.1004	1.1004	2.1747	2.1747	2.8049	2.8049	4.7758	4.2820	4.2820
C3	2.5679	1.5495		1.5464	2.5789	2.8728	2.8728	2.1776	2.1776	1.1042	1.1042	2.1722	2.1722	3.5338	2.8388	2.8388
C4	3.9302	2.5844	1.5464		1.5455	4.2921	4.2921	2.8126	2.8126	2.1791	2.1791	1.1028	1.1028	2.1974	2.1905	2.1905
C5	5.1459	3.9659	2.5789	1.5455		5.3733	5.3733	4.2534	4.2534	2.8103	2.8103	2.1782	2.1782	1.0989	1.0997	1.0997
H6	1.0171	2.1056	2.8728	4.2921	5.3733		1.6777	2.4247	2.9735	3.2121	2.7102	4.4552	4.7764	6.3371	5.3289	5.6019
H7	1.0171	2.1056	2.8728	4.2921	5.3733	1.6777		2.9735	2.4247	2.7102	3.2121	4.7764	4.4552	6.3371	5.6019	5.3289
H8	2.0949	1.1004	2.1776	2.8126	4.2534	2.4247	2.9735		1.7659	3.0822	2.5242	2.5830	3.1293	4.9342	4.4694	4.8080
H9	2.0949	1.1004	2.1776	2.8126	4.2534	2.9735	2.4247	1.7659		2.5242	3.0822	3.1293	2.5830	4.9342	4.8080	4.4694
H10	2.8122	2.1747	1.1042	2.1791	2.8103	3.2121	2.7102	3.0822	2.5242		1.7718	3.0840	2.5259	3.8184	3.1672	2.6228
H11	2.8122	2.1747	1.1042	2.1791	2.8103	2.7102	3.2121	2.5242	3.0822	1.7718		2.5259	3.0840	3.8184	2.6228	3.1672
H12	4.1978	2.8049	2.1722	1.1028	2.1782	4.4552	4.7764	2.5830	3.1293	3.0840	2.5259		1.7671	2.5215	2.5367	3.0949
H13	4.1978	2.8049	2.1722	1.1028	2.1782	4.7764	4.4552	3.1293	2.5830	2.5259	3.0840	1.7671		2.5215	3.0949	2.5367
H14	6.0668	4.7758	3.5338	2.1974	1.0989	6.3371	6.3371	4.9342	4.9342	3.8184	3.8184	2.5215	2.5215		1.7795	1.7795
H15	5.3110	4.2820	2.8388	2.1905	1.0997	5.3289	5.6019	4.4694	4.8080	3.1672	2.6228	2.5367	3.0949	1.7795		1.7789
H16	5.3110	4.2820	2.8388	2.1905	1.0997	5.6019	5.3289	4.8080	4.4694	2.6228	3.1672	3.0949	2.5367	1.7795	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.847	N1	C2	H8	107.596
N1	C2	H9	107.596	C2	N1	H6	113.614
C2	N1	H7	113.614	C2	C3	C4	113.185
C2	C3	H10	108.908	C2	C3	H11	108.908
C3	C2	H8	109.349	C3	C2	H9	109.349
C3	C4	C5	113.043	C3	C4	H12	109.010
C3	C4	H13	109.010	C4	C3	H10	109.467
C4	C3	H11	109.467	C4	C5	H14	111.271
C4	C5	H15	110.676	C4	C5	H16	110.676
C5	C4	H12	109.537	C5	C4	H13	109.537
H6	N1	H7	111.125	H8	C2	H9	106.714
H10	C3	H11	106.698	H12	C4	H13	106.491
H14	C5	H15	108.068	H14	C5	H16	108.068
H15	C5	H16	107.960

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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