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	hartrees
Energy at 0K	-213.508300
Energy at 298.15K	-213.520847
Nuclear repulsion energy	184.316605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3339	3.52
2	A'	3059	3017	35.58
3	A'	2977	2936	37.62
4	A'	2967	2926	84.60
5	A'	2960	2920	0.33
6	A'	2942	2901	13.80
7	A'	1625	1603	17.33
8	A'	1475	1455	3.33
9	A'	1463	1443	0.34
10	A'	1451	1431	0.32
11	A'	1445	1425	0.44
12	A'	1375	1356	1.54
13	A'	1359	1340	7.89
14	A'	1336	1318	3.29
15	A'	1246	1229	7.82
16	A'	1121	1106	5.57
17	A'	1072	1058	3.39
18	A'	1048	1033	4.91
19	A'	999	985	33.09
20	A'	895	883	50.37
21	A'	856	845	135.24
22	A'	416	411	5.31
23	A'	380	375	0.52
24	A'	173	171	2.19
25	A"	3472	3424	1.33
26	A"	3053	3011	49.30
27	A"	3015	2973	72.44
28	A"	2999	2958	0.86
29	A"	2975	2934	2.34
30	A"	1464	1444	6.47
31	A"	1358	1340	1.23
32	A"	1294	1276	0.35
33	A"	1274	1256	0.00
34	A"	1194	1177	0.03
35	A"	1023	1009	0.65
36	A"	897	884	0.02
37	A"	767	756	0.39
38	A"	721	711	4.78
39	A"	317	313	50.31
40	A"	246	242	0.04
41	A"	124	123	0.49
42	A"	112	110	2.36

Atom	x (Å)	y (Å)	z (Å)
N1	2.558	0.410	0.000
C2	1.345	-0.420	0.000
C3	0.000	0.328	0.000
C4	-1.221	-0.602	0.000
C5	-2.558	0.149	0.000
H6	2.528	1.035	0.814
H7	2.528	1.035	-0.814
H8	1.393	-1.086	0.882
H9	1.393	-1.086	-0.882
H10	-0.043	0.994	-0.885
H11	-0.043	0.994	0.885
H12	-1.171	-1.267	0.883
H13	-1.171	-1.267	-0.883
H14	-3.414	-0.545	0.000
H15	-2.652	0.795	0.889
H16	-2.652	0.795	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4691	2.5593	3.9124	5.1224	1.0269	1.0269	2.0910	2.0910	2.8090	2.8090	4.1826	4.1826	6.0477	5.2996	5.2996
C2	1.4691		1.5394	2.5733	3.9444	2.0439	2.0439	1.1063	1.1063	2.1704	2.1704	2.7979	2.7979	4.7609	4.2719	4.2719
C3	2.5593	1.5394		1.5351	2.5640	2.7482	2.7482	2.1719	2.1719	1.1084	1.1084	2.1668	2.1668	3.5238	2.8361	2.8361
C4	3.9124	2.5733	1.5351		1.5326	4.1712	4.1712	2.8011	2.8011	2.1723	2.1723	1.1066	1.1066	2.1931	2.1885	2.1885
C5	5.1224	3.9444	2.5640	1.5326		5.2261	5.2261	4.2318	4.2318	2.7967	2.7967	2.1698	2.1698	1.1023	1.1035	1.1035
H6	1.0269	2.0439	2.7482	4.1712	5.2261		1.6279	2.4064	2.9434	3.0819	2.5723	4.3572	4.6753	6.2020	5.1863	5.4582
H7	1.0269	2.0439	2.7482	4.1712	5.2261	1.6279		2.9434	2.4064	2.5723	3.0819	4.6753	4.3572	6.2020	5.4582	5.1863
H8	2.0910	1.1063	2.1719	2.8011	4.2318	2.4064	2.9434		1.7646	3.0839	2.5273	2.5698	3.1174	4.9165	4.4609	4.7998
H9	2.0910	1.1063	2.1719	2.8011	4.2318	2.9434	2.4064	1.7646		2.5273	3.0839	3.1174	2.5698	4.9165	4.7998	4.4609
H10	2.8090	2.1704	1.1084	2.1723	2.7967	3.0819	2.5723	3.0839	2.5273		1.7699	3.0839	2.5271	3.8100	3.1615	2.6168
H11	2.8090	2.1704	1.1084	2.1723	2.7967	2.5723	3.0819	2.5273	3.0839	1.7699		2.5271	3.0839	3.8100	2.6168	3.1615
H12	4.1826	2.7979	2.1668	1.1066	2.1698	4.3572	4.6753	2.5698	3.1174	3.0839	2.5271		1.7651	2.5162	2.5397	3.0966
H13	4.1826	2.7979	2.1668	1.1066	2.1698	4.6753	4.3572	3.1174	2.5698	2.5271	3.0839	1.7651		2.5162	3.0966	2.5397
H14	6.0477	4.7609	3.5238	2.1931	1.1023	6.2020	6.2020	4.9165	4.9165	3.8100	3.8100	2.5162	2.5162		1.7801	1.7801
H15	5.2996	4.2719	2.8361	2.1885	1.1035	5.1863	5.4582	4.4609	4.7998	3.1615	2.6168	2.5397	3.0966	1.7801		1.7784
H16	5.2996	4.2719	2.8361	2.1885	1.1035	5.4582	5.1863	4.7998	4.4609	2.6168	3.1615	3.0966	2.5397	1.7801	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.553	N1	C2	H8	107.731
N1	C2	H9	107.731	C2	N1	H6	108.643
C2	N1	H7	108.643	C2	C3	C4	113.643
C2	C3	H10	109.021	C2	C3	H11	109.021
C3	C2	H8	109.254	C3	C2	H9	109.254
C3	C4	C5	113.395	C3	C4	H12	109.140
C3	C4	H13	109.140	C4	C3	H10	109.457
C4	C3	H11	109.457	C4	C5	H14	111.633
C4	C5	H15	111.200	C4	C5	H16	111.200
C5	C4	H12	109.545	C5	C4	H13	109.545
H6	N1	H7	104.862	H8	C2	H9	105.780
H10	C3	H11	105.954	H12	C4	H13	105.792
H14	C5	H15	107.612	H14	C5	H16	107.612
H15	C5	H16	107.378

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.580
2	C	-0.113
3	C	-0.210
4	C	-0.213
5	C	-0.366
6	H	0.235
7	H	0.235
8	H	0.117
9	H	0.117
10	H	0.100
11	H	0.100
12	H	0.112
13	H	0.112
14	H	0.118
15	H	0.119
16	H	0.119

	x	y	z	Total
	-1.122	0.869	0.000	1.419
CHELPG
AIM
ESP

	x	y	z
x	9.146	0.418	0.000
y	0.418	7.422	0.000
z	0.000	0.000	7.238

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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