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	hartrees
Energy at 0K	-213.751612
Energy at 298.15K	-213.764110
HF Energy	-213.751612
Nuclear repulsion energy	184.984545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3363	4.24
2	A'	3039	2992	48.04
3	A'	2970	2924	54.04
4	A'	2966	2920	85.06
5	A'	2956	2911	6.53
6	A'	2942	2897	12.97
7	A'	1633	1608	19.19
8	A'	1481	1459	4.51
9	A'	1470	1447	0.55
10	A'	1460	1437	0.26
11	A'	1451	1429	0.13
12	A'	1383	1362	1.36
13	A'	1364	1343	8.73
14	A'	1352	1331	2.37
15	A'	1268	1249	4.13
16	A'	1116	1099	4.49
17	A'	1052	1036	8.18
18	A'	1034	1018	5.20
19	A'	986	971	21.69
20	A'	891	877	17.29
21	A'	830	817	145.37
22	A'	420	414	4.85
23	A'	384	378	0.30
24	A'	175	173	2.22
25	A"	3495	3442	0.00
26	A"	3034	2988	72.58
27	A"	3007	2961	68.49
28	A"	2987	2941	3.67
29	A"	2966	2920	1.23
30	A"	1470	1448	6.39
31	A"	1364	1343	0.71
32	A"	1311	1291	0.36
33	A"	1286	1266	0.00
34	A"	1206	1187	0.01
35	A"	1033	1017	0.43
36	A"	906	892	0.00
37	A"	774	762	0.35
38	A"	722	711	2.92
39	A"	268	264	39.62
40	A"	238	234	0.18
41	A"	115	114	0.03
42	A"	103	101	2.67

Atom	x (Å)	y (Å)	z (Å)
N1	2.551	0.395	0.000
C2	1.335	-0.428	0.000
C3	0.000	0.329	0.000
C4	-1.221	-0.594	0.000
C5	-2.550	0.164	0.000
H6	2.556	1.007	0.813
H7	2.556	1.007	-0.813
H8	1.378	-1.086	0.878
H9	1.378	-1.086	-0.878
H10	-0.038	0.988	-0.880
H11	-0.038	0.988	0.880
H12	-1.174	-1.253	0.878
H13	-1.174	-1.253	-0.878
H14	-3.405	-0.521	0.000
H15	-2.636	0.807	0.884
H16	-2.636	0.807	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4686	2.5515	3.8996	5.1061	1.0172	1.0172	2.0834	2.0834	2.7974	2.7974	4.1672	4.1672	6.0254	5.2777	5.2777
C2	1.4686		1.5346	2.5614	3.9298	2.0521	2.0521	1.0979	1.0979	2.1596	2.1596	2.7834	2.7834	4.7403	4.2513	4.2513
C3	2.5515	1.5346		1.5312	2.5556	2.7662	2.7662	2.1619	2.1619	1.0999	1.0999	2.1574	2.1574	3.5092	2.8212	2.8212
C4	3.8996	2.5614	1.5312		1.5302	4.1822	4.1822	2.7874	2.7874	2.1632	2.1632	1.0986	1.0986	2.1846	2.1786	2.1786
C5	5.1061	3.9298	2.5556	1.5302		5.2385	5.2385	4.2151	4.2151	2.7867	2.7867	2.1617	2.1617	1.0953	1.0963	1.0963
H6	1.0172	2.0521	2.7662	4.1822	5.2385		1.6256	2.4028	2.9371	3.0970	2.5944	4.3621	4.6778	6.2066	5.1962	5.4659
H7	1.0172	2.0521	2.7662	4.1822	5.2385	1.6256		2.9371	2.4028	2.5944	3.0970	4.6778	4.3621	6.2066	5.4659	5.1962
H8	2.0834	1.0979	2.1619	2.7874	4.2151	2.4028	2.9371		1.7551	3.0656	2.5119	2.5581	3.1023	4.8955	4.4383	4.7752
H9	2.0834	1.0979	2.1619	2.7874	4.2151	2.9371	2.4028	1.7551		2.5119	3.0656	3.1023	2.5581	4.8955	4.7752	4.4383
H10	2.7974	2.1596	1.0999	2.1632	2.7867	3.0970	2.5944	3.0656	2.5119		1.7596	3.0669	2.5135	3.7932	3.1458	2.6047
H11	2.7974	2.1596	1.0999	2.1632	2.7867	2.5944	3.0970	2.5119	3.0656	1.7596		2.5135	3.0669	3.7932	2.6047	3.1458
H12	4.1672	2.7834	2.1574	1.0986	2.1617	4.3621	4.6778	2.5581	3.1023	3.0669	2.5135		1.7552	2.5062	2.5260	3.0797
H13	4.1672	2.7834	2.1574	1.0986	2.1617	4.6778	4.3621	3.1023	2.5581	2.5135	3.0669	1.7552		2.5062	3.0797	2.5260
H14	6.0254	4.7403	3.5092	2.1846	1.0953	6.2066	6.2066	4.8955	4.8955	3.7932	3.7932	2.5062	2.5062		1.7705	1.7705
H15	5.2777	4.2513	2.8212	2.1786	1.0963	5.1962	5.4659	4.4383	4.7752	3.1458	2.6047	2.5260	3.0797	1.7705		1.7684
H16	5.2777	4.2513	2.8212	2.1786	1.0963	5.4659	5.1962	4.7752	4.4383	2.6047	3.1458	3.0797	2.5260	1.7705	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.318	N1	C2	H8	107.664
N1	C2	H9	107.664	C2	N1	H6	109.956
C2	N1	H7	109.956	C2	C3	C4	113.329
C2	C3	H10	109.000	C2	C3	H11	109.000
C3	C2	H8	109.295	C3	C2	H9	109.295
C3	C4	C5	113.182	C3	C4	H12	109.140
C3	C4	H13	109.140	C4	C3	H10	109.514
C4	C3	H11	109.514	C4	C5	H14	111.555
C4	C5	H15	111.010	C4	C5	H16	111.010
C5	C4	H12	109.542	C5	C4	H13	109.542
H6	N1	H7	106.077	H8	C2	H9	106.124
H10	C3	H11	106.238	H12	C4	H13	106.044
H14	C5	H15	107.783	H14	C5	H16	107.783
H15	C5	H16	107.525

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.491
2	C	0.126
3	C	0.030
4	C	-0.078
5	C	-0.590
6	H	0.019
7	H	0.019
8	H	0.101
9	H	0.101
10	H	0.094
11	H	0.094
12	H	0.097
13	H	0.097
14	H	0.097
15	H	0.141
16	H	0.141

	x	y	z	Total
	-1.124	0.691	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	11.582	0.138	0.000
y	0.138	9.256	0.000
z	0.000	0.000	8.453

<r²>	195.439
(<r²>)^1/2	13.980

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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