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	hartrees
Energy at 0K	-37.948673
Energy at 298.15K	-37.961463
Nuclear repulsion energy	108.090541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3403	0.85
2	A'	3220	2939	85.78
3	A'	3166	2889	82.96
4	A'	3140	2866	10.87
5	A'	3131	2857	118.06
6	A'	3125	2852	18.71
7	A'	1840	1679	41.74
8	A'	1653	1508	6.97
9	A'	1641	1497	0.73
10	A'	1634	1491	1.04
11	A'	1630	1488	0.31
12	A'	1552	1416	2.60
13	A'	1531	1397	11.01
14	A'	1505	1373	3.34
15	A'	1412	1289	2.77
16	A'	1226	1119	7.95
17	A'	1178	1075	34.18
18	A'	1141	1041	0.87
19	A'	1071	977	10.08
20	A'	972	887	7.39
21	A'	717	654	346.04
22	A'	452	413	11.80
23	A'	414	378	0.46
24	A'	194	177	2.46
25	A"	3855	3518	0.21
26	A"	3227	2944	230.13
27	A"	3217	2936	2.25
28	A"	3181	2903	19.69
29	A"	3159	2883	1.99
30	A"	1637	1493	7.44
31	A"	1487	1356	0.03
32	A"	1433	1308	0.14
33	A"	1412	1288	0.39
34	A"	1341	1224	0.09
35	A"	1114	1017	0.00
36	A"	993	906	0.15
37	A"	853	778	0.31
38	A"	794	724	2.15
39	A"	250	228	7.37
40	A"	245	224	47.19
41	A"	119	109	0.02
42	A"	108	98	3.43

Atom	x (Å)	y (Å)	z (Å)
N1	2.547	0.395	0.000
C2	1.337	-0.440	0.000
C3	0.000	0.335	0.000
C4	-1.234	-0.591	0.000
C5	-2.568	0.182	0.000
H6	2.692	0.933	0.829
H7	2.692	0.933	-0.829
H8	1.381	-1.089	0.871
H9	1.381	-1.089	-0.871
H10	-0.034	0.987	-0.874
H11	-0.034	0.987	0.874
H12	-1.195	-1.243	0.873
H13	-1.195	-1.243	-0.873
H14	-3.417	-0.498	0.000
H15	-2.651	0.818	0.879
H16	-2.651	0.818	-0.879

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4700	2.5474	3.9073	5.1195	0.9994	0.9994	2.0782	2.0782	2.7878	2.7878	4.1767	4.1767	6.0302	5.2886	5.2886
C2	1.4700		1.5453	2.5753	3.9544	2.1000	2.1000	1.0869	1.0869	2.1626	2.1626	2.7958	2.7958	4.7541	4.2730	4.2730
C3	2.5474	1.5453		1.5431	2.5730	2.8794	2.8794	2.1662	2.1662	1.0906	1.0906	2.1633	2.1633	3.5171	2.8345	2.8345
C4	3.9073	2.5753	1.5431		1.5421	4.2924	4.2924	2.8006	2.8006	2.1667	2.1667	1.0897	1.0897	2.1849	2.1832	2.1832
C5	5.1195	3.9544	2.5730	1.5421		5.3779	5.3779	4.2389	4.2389	2.7994	2.7994	2.1625	2.1625	1.0874	1.0880	1.0880
H6	0.9994	2.1000	2.8794	4.2924	5.3779		1.6586	2.4103	2.9494	3.2143	2.7262	4.4549	4.7687	6.3288	5.3444	5.6106
H7	0.9994	2.1000	2.8794	4.2924	5.3779	1.6586		2.9494	2.4103	2.7262	3.2143	4.7687	4.4549	6.3288	5.6106	5.3444
H8	2.0782	1.0869	2.1662	2.8006	4.2389	2.4103	2.9494		1.7418	3.0581	2.5114	2.5805	3.1143	4.9118	4.4600	4.7910
H9	2.0782	1.0869	2.1662	2.8006	4.2389	2.9494	2.4103	1.7418		2.5114	3.0581	3.1143	2.5805	4.9118	4.7910	4.4600
H10	2.7878	2.1626	1.0906	2.1667	2.7994	3.2143	2.7262	3.0581	2.5114		1.7481	3.0610	2.5138	3.7968	3.1549	2.6231
H11	2.7878	2.1626	1.0906	2.1667	2.7994	2.7262	3.2143	2.5114	3.0581	1.7481		2.5138	3.0610	3.7968	2.6231	3.1549
H12	4.1767	2.7958	2.1633	1.0897	2.1625	4.4549	4.7687	2.5805	3.1143	3.0610	2.5138		1.7451	2.5005	2.5231	3.0715
H13	4.1767	2.7958	2.1633	1.0897	2.1625	4.7687	4.4549	3.1143	2.5805	2.5138	3.0610	1.7451		2.5005	3.0715	2.5231
H14	6.0302	4.7541	3.5171	2.1849	1.0874	6.3288	6.3288	4.9118	4.9118	3.7968	3.7968	2.5005	2.5005		1.7579	1.7579
H15	5.2886	4.2730	2.8345	2.1832	1.0880	5.3444	5.6106	4.4600	4.7910	3.1549	2.6231	2.5231	3.0715	1.7579		1.7578
H16	5.2886	4.2730	2.8345	2.1832	1.0880	5.6106	5.3444	4.7910	4.4600	2.6231	3.1549	3.0715	2.5231	1.7579	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.285	N1	C2	H8	107.800
N1	C2	H9	107.800	C2	N1	H6	115.181
C2	N1	H7	115.181	C2	C3	C4	112.992
C2	C3	H10	109.042	C2	C3	H11	109.042
C3	C2	H8	109.538	C3	C2	H9	109.538
C3	C4	C5	113.014	C3	C4	H12	109.296
C3	C4	H13	109.296	C4	C3	H10	109.509
C4	C3	H11	109.509	C4	C5	H14	111.214
C4	C5	H15	111.034	C4	C5	H16	111.034
C5	C4	H12	109.306	C5	C4	H13	109.306
H6	N1	H7	112.152	H8	C2	H9	106.509
H10	C3	H11	106.540	H12	C4	H13	106.407
H14	C5	H15	107.821	H14	C5	H16	107.821
H15	C5	H16	107.760

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

using model chemistry: HF/CEP-121G

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	-0.685
2	C	-0.145
3	C	-0.196
4	C	-0.203
5	C	-0.456
6	H	0.277
7	H	0.277
8	H	0.134
9	H	0.134
10	H	0.103
11	H	0.103
12	H	0.119
13	H	0.119
14	H	0.145
15	H	0.137
16	H	0.137

	x	y	z	Total
	-1.062	0.862	0.000	1.368
CHELPG
AIM
ESP

	x	y	z
x	8.401	0.263	0.000
y	0.263	7.252	0.000
z	0.000	0.000	7.203

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

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