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	hartrees
Energy at 0K	-212.338331
Energy at 298.15K	-212.351282
Nuclear repulsion energy	186.067081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3370	0.21
2	A'	3245	2929	60.54
3	A'	3187	2877	77.05
4	A'	3177	2868	36.72
5	A'	3168	2859	31.07
6	A'	3152	2845	27.19
7	A'	1807	1631	29.77
8	A'	1640	1481	2.00
9	A'	1630	1472	0.43
10	A'	1619	1462	0.64
11	A'	1617	1459	0.20
12	A'	1554	1402	5.62
13	A'	1549	1398	5.11
14	A'	1507	1360	3.84
15	A'	1403	1267	9.36
16	A'	1233	1113	7.61
17	A'	1173	1059	22.94
18	A'	1130	1020	6.34
19	A'	1085	980	29.09
20	A'	978	882	40.59
21	A'	928	838	172.54
22	A'	461	416	5.20
23	A'	418	377	0.35
24	A'	197	178	2.37
25	A"	3820	3448	0.15
26	A"	3243	2927	122.71
27	A"	3227	2913	55.72
28	A"	3200	2888	10.66
29	A"	3176	2867	4.79
30	A"	1627	1469	5.17
31	A"	1507	1361	0.43
32	A"	1443	1302	0.24
33	A"	1418	1280	0.15
34	A"	1337	1207	0.01
35	A"	1124	1015	0.43
36	A"	991	895	0.05
37	A"	844	762	0.45
38	A"	785	709	1.82
39	A"	306	276	55.20
40	A"	265	240	0.39
41	A"	129	117	0.02
42	A"	116	105	3.28

Atom	x (Å)	y (Å)	z (Å)
N1	2.524	0.433	0.000
C2	1.340	-0.410	0.000
C3	0.000	0.329	0.000
C4	-1.207	-0.610	0.000
C5	-2.544	0.131	0.000
H6	2.539	1.026	0.806
H7	2.539	1.026	-0.806
H8	1.395	-1.060	0.869
H9	1.395	-1.060	-0.869
H10	-0.048	0.981	-0.872
H11	-0.048	0.981	0.872
H12	-1.156	-1.261	0.870
H13	-1.156	-1.261	-0.870
H14	-3.378	-0.564	0.000
H15	-2.641	0.764	0.877
H16	-2.641	0.764	-0.877

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4530	2.5257	3.8738	5.0763	1.0010	1.0010	2.0635	2.0635	2.7700	2.7700	4.1437	4.1437	5.9853	5.2488	5.2488
C2	1.4530		1.5305	2.5552	3.9214	2.0372	2.0372	1.0869	1.0869	2.1500	2.1500	2.7776	2.7776	4.7208	4.2423	4.2423
C3	2.5257	1.5305		1.5293	2.5515	2.7534	2.7534	2.1524	2.1524	1.0901	1.0901	2.1504	2.1504	3.4942	2.8165	2.8165
C4	3.8738	2.5552	1.5293		1.5279	4.1666	4.1666	2.7807	2.7807	2.1532	2.1532	1.0885	1.0885	2.1714	2.1710	2.1710
C5	5.0763	3.9214	2.5515	1.5279		5.2235	5.2235	4.2060	4.2060	2.7775	2.7775	2.1494	2.1494	1.0857	1.0865	1.0865
H6	1.0010	2.0372	2.7534	4.1666	5.2235		1.6113	2.3806	2.9100	3.0834	2.5878	4.3467	4.6582	6.1798	5.1868	5.4525
H7	1.0010	2.0372	2.7534	4.1666	5.2235	1.6113		2.9100	2.3806	2.5878	3.0834	4.6582	4.3467	6.1798	5.4525	5.1868
H8	2.0635	1.0869	2.1524	2.7807	4.2060	2.3806	2.9100		1.7384	3.0467	2.5001	2.5597	3.0949	4.8774	4.4295	4.7613
H9	2.0635	1.0869	2.1524	2.7807	4.2060	2.9100	2.3806	1.7384		2.5001	3.0467	3.0949	2.5597	4.8774	4.7613	4.4295
H10	2.7700	2.1500	1.0901	2.1532	2.7775	3.0834	2.5878	3.0467	2.5001		1.7443	3.0487	2.5016	3.7736	3.1355	2.6022
H11	2.7700	2.1500	1.0901	2.1532	2.7775	2.5878	3.0834	2.5001	3.0467	1.7443		2.5016	3.0487	3.7736	2.6022	3.1355
H12	4.1437	2.7776	2.1504	1.0885	2.1494	4.3467	4.6582	2.5597	3.0949	3.0487	2.5016		1.7409	2.4860	2.5115	3.0596
H13	4.1437	2.7776	2.1504	1.0885	2.1494	4.6582	4.3467	3.0949	2.5597	2.5016	3.0487	1.7409		2.4860	3.0596	2.5115
H14	5.9853	4.7208	3.4942	2.1714	1.0857	6.1798	6.1798	4.8774	4.8774	3.7736	3.7736	2.4860	2.4860		1.7543	1.7543
H15	5.2488	4.2423	2.8165	2.1710	1.0865	5.1868	5.4525	4.4295	4.7613	3.1355	2.6022	2.5115	3.0596	1.7543		1.7542
H16	5.2488	4.2423	2.8165	2.1710	1.0865	5.4525	5.1868	4.7613	4.4295	2.6022	3.1355	3.0596	2.5115	1.7543	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.659	N1	C2	H8	107.799
N1	C2	H9	107.799	C2	N1	H6	110.891
C2	N1	H7	110.891	C2	C3	C4	113.251
C2	C3	H10	109.104	C2	C3	H11	109.104
C3	C2	H8	109.477	C3	C2	H9	109.477
C3	C4	C5	113.144	C3	C4	H12	109.304
C3	C4	H13	109.304	C4	C3	H10	109.434
C4	C3	H11	109.434	C4	C5	H14	111.242
C4	C5	H15	111.153	C4	C5	H16	111.153
C5	C4	H12	109.325	C5	C4	H13	109.325
H6	N1	H7	107.197	H8	C2	H9	106.205
H10	C3	H11	106.276	H12	C4	H13	106.204
H14	C5	H15	107.732	H14	C5	H16	107.732
H15	C5	H16	107.657

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

using model chemistry: HF/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	-0.701
2	C	-0.024
3	C	-0.218
4	C	-0.221
5	C	-0.331
6	H	0.259
7	H	0.259
8	H	0.114
9	H	0.114
10	H	0.099
11	H	0.099
12	H	0.109
13	H	0.109
14	H	0.113
15	H	0.110
16	H	0.110

	x	y	z	Total
	-1.174	0.860	0.000	1.455
CHELPG
AIM
ESP

	x	y	z
x	8.036	0.365	0.000
y	0.365	6.897	0.000
z	0.000	0.000	6.848

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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