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	hartrees
Energy at 0K	-39.064028
Energy at 298.15K	-39.076566
Nuclear repulsion energy	108.328354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3521	1.64
2	A'	3137	3137	44.85
3	A'	3053	3053	92.94
4	A'	3048	3048	35.34
5	A'	3046	3046	8.75
6	A'	3029	3029	18.04
7	A'	1705	1705	34.01
8	A'	1518	1518	7.56
9	A'	1507	1507	0.79
10	A'	1496	1496	0.58
11	A'	1488	1488	0.39
12	A'	1417	1417	3.95
13	A'	1410	1410	10.31
14	A'	1373	1373	5.57
15	A'	1277	1277	3.53
16	A'	1147	1147	5.59
17	A'	1111	1111	16.45
18	A'	1078	1078	4.09
19	A'	1029	1029	24.58
20	A'	918	918	70.84
21	A'	877	877	141.93
22	A'	415	415	6.31
23	A'	380	380	0.80
24	A'	169	169	2.86
25	A"	3610	3610	0.20
26	A"	3133	3133	71.45
27	A"	3105	3105	77.85
28	A"	3089	3089	1.15
29	A"	3066	3066	2.10
30	A"	1507	1507	8.39
31	A"	1393	1393	1.27
32	A"	1325	1325	0.38
33	A"	1302	1302	0.05
34	A"	1220	1220	0.00
35	A"	1044	1044	0.59
36	A"	912	912	0.01
37	A"	775	775	0.51
38	A"	725	725	3.52
39	A"	281	281	55.44
40	A"	241	241	0.25
41	A"	119	119	0.28
42	A"	105	105	3.66

Atom	x (Å)	y (Å)	z (Å)
N1	2.546	0.409	0.000
C2	1.340	-0.422	0.000
C3	0.000	0.331	0.000
C4	-1.217	-0.602	0.000
C5	-2.550	0.153	0.000
H6	2.538	1.019	0.813
H7	2.538	1.019	-0.813
H8	1.385	-1.083	0.876
H9	1.385	-1.083	-0.876
H10	-0.042	0.990	-0.879
H11	-0.042	0.990	0.879
H12	-1.168	-1.261	0.877
H13	-1.168	-1.261	-0.877
H14	-3.402	-0.536	0.000
H15	-2.641	0.795	0.884
H16	-2.641	0.795	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4650	2.5472	3.8963	5.1027	1.0163	1.0163	2.0834	2.0834	2.7941	2.7941	4.1655	4.1655	6.0226	5.2762	5.2762
C2	1.4650		1.5368	2.5629	3.9323	2.0432	2.0432	1.0980	1.0980	2.1624	2.1624	2.7859	2.7859	4.7432	4.2557	4.2557
C3	2.5472	1.5368		1.5330	2.5564	2.7525	2.7525	2.1644	2.1644	1.0999	1.0999	2.1601	2.1601	3.5106	2.8237	2.8237
C4	3.8963	2.5629	1.5330		1.5321	4.1698	4.1698	2.7875	2.7875	2.1651	2.1651	1.0983	1.0983	2.1862	2.1817	2.1817
C5	5.1027	3.9323	2.5564	1.5321		5.2251	5.2251	4.2170	4.2170	2.7869	2.7869	2.1630	2.1630	1.0952	1.0960	1.0960
H6	1.0163	2.0432	2.7525	4.1698	5.2251		1.6255	2.3985	2.9325	3.0853	2.5807	4.3516	4.6678	6.1937	5.1847	5.4548
H7	1.0163	2.0432	2.7525	4.1698	5.2251	1.6255		2.9325	2.3985	2.5807	3.0853	4.6678	4.3516	6.1937	5.4548	5.1847
H8	2.0834	1.0980	2.1644	2.7875	4.2170	2.3985	2.9325		1.7514	3.0682	2.5167	2.5595	3.1022	4.8975	4.4430	4.7787
H9	2.0834	1.0980	2.1644	2.7875	4.2170	2.9325	2.3985	1.7514		2.5167	3.0682	3.1022	2.5595	4.8975	4.7787	4.4430
H10	2.7941	2.1624	1.0999	2.1651	2.7869	3.0853	2.5807	3.0682	2.5167		1.7589	3.0691	2.5166	3.7937	3.1473	2.6070
H11	2.7941	2.1624	1.0999	2.1651	2.7869	2.5807	3.0853	2.5167	3.0682	1.7589		2.5166	3.0691	3.7937	2.6070	3.1473
H12	4.1655	2.7859	2.1601	1.0983	2.1630	4.3516	4.6678	2.5595	3.1022	3.0691	2.5166		1.7545	2.5073	2.5288	3.0816
H13	4.1655	2.7859	2.1601	1.0983	2.1630	4.6678	4.3516	3.1022	2.5595	2.5166	3.0691	1.7545		2.5073	3.0816	2.5288
H14	6.0226	4.7432	3.5106	2.1862	1.0952	6.1937	6.1937	4.8975	4.8975	3.7937	3.7937	2.5073	2.5073		1.7689	1.7689
H15	5.2762	4.2557	2.8237	2.1817	1.0960	5.1847	5.4548	4.4430	4.7787	3.1473	2.6070	2.5288	3.0816	1.7689		1.7676
H16	5.2762	4.2557	2.8237	2.1817	1.0960	5.4548	5.1847	4.7787	4.4430	2.6070	3.1473	3.0816	2.5288	1.7689	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.088	N1	C2	H8	107.901
N1	C2	H9	107.901	C2	N1	H6	109.527
C2	N1	H7	109.527	C2	C3	C4	113.207
C2	C3	H10	109.067	C2	C3	H11	109.067
C3	C2	H8	109.332	C3	C2	H9	109.332
C3	C4	C5	113.035	C3	C4	H12	109.241
C3	C4	H13	109.241	C4	C3	H10	109.539
C4	C3	H11	109.539	C4	C5	H14	111.548
C4	C5	H15	111.144	C4	C5	H16	111.144
C5	C4	H12	109.528	C5	C4	H13	109.528
H6	N1	H7	106.200	H8	C2	H9	105.791
H10	C3	H11	106.178	H12	C4	H13	106.025
H14	C5	H15	107.660	H14	C5	H16	107.660
H15	C5	H16	107.493

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

using model chemistry: B1B95/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	-0.627
2	C	-0.301
3	C	-0.336
4	C	-0.293
5	C	-0.563
6	H	0.304
7	H	0.304
8	H	0.172
9	H	0.172
10	H	0.152
11	H	0.152
12	H	0.167
13	H	0.167
14	H	0.186
15	H	0.172
16	H	0.172

	x	y	z	Total
	-1.182	0.895	0.000	1.483
CHELPG
AIM
ESP

	x	y	z
x	9.331	0.256	0.000
y	0.256	7.873	0.000
z	0.000	0.000	7.588

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-121G*

States and conformations

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