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	hartrees
Energy at 0K	-212.513067
Energy at 298.15K	-212.525853
HF Energy	-212.513067
Nuclear repulsion energy	184.522832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3257	0.16
2	A'	3156	2989	25.04
3	A'	3106	2942	45.43
4	A'	3091	2928	20.45
5	A'	3081	2918	14.30
6	A'	3078	2916	3.71
7	A'	1723	1632	22.63
8	A'	1577	1494	8.66
9	A'	1566	1484	2.86
10	A'	1556	1473	0.22
11	A'	1550	1468	0.52
12	A'	1467	1389	6.32
13	A'	1421	1346	5.18
14	A'	1414	1339	0.69
15	A'	1338	1267	0.01
16	A'	1162	1101	7.84
17	A'	1102	1044	2.15
18	A'	1068	1012	3.96
19	A'	1011	957	19.44
20	A'	929	880	6.74
21	A'	701	664	302.06
22	A'	432	409	8.50
23	A'	402	380	0.37
24	A'	185	175	2.54
25	A"	3541	3354	0.04
26	A"	3158	2991	79.27
27	A"	3149	2983	0.07
28	A"	3126	2961	1.27
29	A"	3108	2944	0.42
30	A"	1575	1492	10.20
31	A"	1417	1342	1.52
32	A"	1378	1305	0.23
33	A"	1347	1276	0.01
34	A"	1266	1199	0.14
35	A"	1087	1030	0.38
36	A"	960	910	0.09
37	A"	818	775	0.80
38	A"	770	729	5.60
39	A"	307	291	61.19
40	A"	288	273	0.34
41	A"	152	144	0.81
42	A"	120	114	2.89

Atom	x (Å)	y (Å)	z (Å)
N1	2.548	0.372	0.000
C2	1.325	-0.458	0.000
C3	0.000	0.334	0.000
C4	-1.231	-0.591	0.000
C5	-2.547	0.210	0.000
H6	2.617	0.955	0.838
H7	2.617	0.955	-0.838
H8	1.356	-1.108	0.882
H9	1.356	-1.108	-0.882
H10	-0.029	0.984	-0.886
H11	-0.029	0.984	0.886
H12	-1.193	-1.241	0.883
H13	-1.193	-1.241	-0.883
H14	-3.418	-0.453	0.000
H15	-2.601	0.851	0.887
H16	-2.601	0.851	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4774	2.5479	3.8990	5.0974	1.0233	1.0233	2.0945	2.0945	2.7927	2.7927	4.1681	4.1681	6.0221	5.2460	5.2460
C2	1.4774		1.5437	2.5594	3.9296	2.0895	2.0895	1.0959	1.0959	2.1672	2.1672	2.7811	2.7811	4.7430	4.2322	4.2322
C3	2.5479	1.5437		1.5393	2.5502	2.8169	2.8169	2.1668	2.1668	1.0988	1.0988	2.1640	2.1640	3.5071	2.7959	2.7959
C4	3.8990	2.5594	1.5393		1.5408	4.2301	4.2301	2.7815	2.7815	2.1693	2.1693	1.0974	1.0974	2.1914	2.1774	2.1774
C5	5.0974	3.9296	2.5502	1.5408		5.2841	5.2841	4.2131	4.2131	2.7789	2.7789	2.1723	2.1723	1.0941	1.0954	1.0954
H6	1.0233	2.0895	2.8169	4.2301	5.2841		1.6758	2.4180	2.9668	3.1578	2.6465	4.3974	4.7220	6.2528	5.2185	5.4959
H7	1.0233	2.0895	2.8169	4.2301	5.2841	1.6758		2.9668	2.4180	2.6465	3.1578	4.7220	4.3974	6.2528	5.4959	5.2185
H8	2.0945	1.0959	2.1668	2.7815	4.2131	2.4180	2.9668		1.7635	3.0687	2.5087	2.5525	3.1034	4.8987	4.4150	4.7561
H9	2.0945	1.0959	2.1668	2.7815	4.2131	2.9668	2.4180	1.7635		2.5087	3.0687	3.1034	2.5525	4.8987	4.7561	4.4150
H10	2.7927	2.1672	1.0988	2.1693	2.7789	3.1578	2.6465	3.0687	2.5087		1.7711	3.0710	2.5104	3.7853	3.1258	2.5748
H11	2.7927	2.1672	1.0988	2.1693	2.7789	2.6465	3.1578	2.5087	3.0687	1.7711		2.5104	3.0710	3.7853	2.5748	3.1258
H12	4.1681	2.7811	2.1640	1.0974	2.1723	4.3974	4.7220	2.5525	3.1034	3.0710	2.5104		1.7666	2.5203	2.5211	3.0805
H13	4.1681	2.7811	2.1640	1.0974	2.1723	4.7220	4.3974	3.1034	2.5525	2.5104	3.0710	1.7666		2.5203	3.0805	2.5211
H14	6.0221	4.7430	3.5071	2.1914	1.0941	6.2528	6.2528	4.8987	4.8987	3.7853	3.7853	2.5203	2.5203		1.7756	1.7756
H15	5.2460	4.2322	2.7959	2.1774	1.0954	5.2185	5.4959	4.4150	4.7561	3.1258	2.5748	2.5211	3.0805	1.7756		1.7738
H16	5.2460	4.2322	2.7959	2.1774	1.0954	5.4959	5.2185	4.7561	4.4150	2.5748	3.1258	3.0805	2.5211	1.7756	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.982	N1	C2	H8	108.046
N1	C2	H9	108.046	C2	N1	H6	112.079
C2	N1	H7	112.079	C2	C3	C4	112.234
C2	C3	H10	109.036	C2	C3	H11	109.036
C3	C2	H8	109.172	C3	C2	H9	109.172
C3	C4	C5	111.776	C3	C4	H12	109.164
C3	C4	H13	109.164	C4	C3	H10	109.505
C4	C3	H11	109.505	C4	C5	H14	111.419
C4	C5	H15	110.222	C4	C5	H16	110.222
C5	C4	H12	109.711	C5	C4	H13	109.711
H6	N1	H7	109.942	H8	C2	H9	107.141
H10	C3	H11	107.402	H12	C4	H13	107.204
H14	C5	H15	108.382	H14	C5	H16	108.382
H15	C5	H16	108.122

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

using model chemistry: M06-2X/3-21G*

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	-0.686
2	C	-0.229
3	C	-0.400
4	C	-0.411
5	C	-0.565
6	H	0.270
7	H	0.270
8	H	0.205
9	H	0.205
10	H	0.184
11	H	0.184
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.193
16	H	0.193

	x	y	z	Total
	-1.086	0.966	0.000	1.454
CHELPG
AIM
ESP

	x	y	z
x	7.823	0.467	0.000
y	0.467	6.450	0.000
z	0.000	0.000	6.539

<r²>	195.166
(<r²>)^1/2	13.970

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

using model chemistry: M06-2X/3-21G*

States and conformations

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