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	hartrees
Energy at 0K	-213.635698
Energy at 298.15K	-213.648072
Nuclear repulsion energy	184.843119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3597	0.34
2	A'	3163	3163	56.98
3	A'	3079	3079	84.90
4	A'	3065	3065	14.85
5	A'	3062	3062	68.60
6	A'	3052	3052	11.82
7	A'	1699	1699	39.51
8	A'	1539	1539	16.57
9	A'	1529	1529	2.32
10	A'	1522	1522	0.81
11	A'	1513	1513	0.52
12	A'	1441	1441	9.64
13	A'	1411	1411	8.06
14	A'	1391	1391	2.40
15	A'	1308	1308	0.77
16	A'	1159	1159	18.47
17	A'	1134	1134	13.86
18	A'	1106	1106	2.21
19	A'	1033	1033	9.68
20	A'	927	927	10.50
21	A'	590	590	338.87
22	A'	417	417	25.87
23	A'	386	386	2.23
24	A'	173	173	2.68
25	A"	3726	3726	1.68
26	A"	3162	3162	108.44
27	A"	3143	3143	67.99
28	A"	3117	3117	8.73
29	A"	3094	3094	0.52
30	A"	1527	1527	12.36
31	A"	1375	1375	0.08
32	A"	1332	1332	0.07
33	A"	1311	1311	0.33
34	A"	1242	1242	0.35
35	A"	1041	1041	0.03
36	A"	925	925	1.32
37	A"	797	797	0.25
38	A"	748	748	8.03
39	A"	242	242	57.15
40	A"	230	230	0.07
41	A"	114	114	0.23
42	A"	102	102	3.64

Atom	x (Å)	y (Å)	z (Å)
N1	2.541	0.357	0.000
C2	1.322	-0.451	0.000
C3	0.000	0.337	0.000
C4	-1.235	-0.573	0.000
C5	-2.551	0.212	0.000
H6	2.703	0.894	0.842
H7	2.703	0.894	-0.842
H8	1.350	-1.109	0.876
H9	1.350	-1.109	-0.876
H10	-0.027	0.994	-0.880
H11	-0.027	0.994	0.880
H12	-1.199	-1.230	0.878
H13	-1.199	-1.230	-0.878
H14	-3.417	-0.457	0.000
H15	-2.623	0.854	0.884
H16	-2.623	0.854	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4624	2.5410	3.8884	5.0938	1.0117	1.0117	2.0823	2.0823	2.7880	2.7880	4.1565	4.1565	6.0132	5.2625	5.2625
C2	1.4624		1.5391	2.5597	3.9292	2.1039	2.1039	1.0958	1.0958	2.1636	2.1636	2.7809	2.7809	4.7391	4.2483	4.2483
C3	2.5410	1.5391		1.5335	2.5538	2.8858	2.8858	2.1632	2.1632	1.0984	1.0984	2.1595	2.1595	3.5079	2.8157	2.8157
C4	3.8884	2.5597	1.5335		1.5322	4.2859	4.2859	2.7809	2.7809	2.1649	2.1649	1.0974	1.0974	2.1854	2.1782	2.1782
C5	5.0938	3.9292	2.5538	1.5322		5.3648	5.3648	4.2102	4.2102	2.7850	2.7850	2.1628	2.1628	1.0942	1.0950	1.0950
H6	1.0117	2.1039	2.8858	4.2859	5.3648		1.6839	2.4180	2.9658	3.2294	2.7323	4.4431	4.7643	6.3240	5.3267	5.5991
H7	1.0117	2.1039	2.8858	4.2859	5.3648	1.6839		2.9658	2.4180	2.7323	3.2294	4.7643	4.4431	6.3240	5.5991	5.3267
H8	2.0823	1.0958	2.1632	2.7809	4.2102	2.4180	2.9658		1.7514	3.0658	2.5133	2.5514	3.0960	4.8901	4.4312	4.7678
H9	2.0823	1.0958	2.1632	2.7809	4.2102	2.9658	2.4180	1.7514		2.5133	3.0658	3.0960	2.5514	4.8901	4.7678	4.4312
H10	2.7880	2.1636	1.0984	2.1649	2.7850	3.2294	2.7323	3.0658	2.5133		1.7599	3.0675	2.5138	3.7910	3.1418	2.5999
H11	2.7880	2.1636	1.0984	2.1649	2.7850	2.7323	3.2294	2.5133	3.0658	1.7599		2.5138	3.0675	3.7910	2.5999	3.1418
H12	4.1565	2.7809	2.1595	1.0974	2.1628	4.4431	4.7643	2.5514	3.0960	3.0675	2.5138		1.7560	2.5077	2.5243	3.0783
H13	4.1565	2.7809	2.1595	1.0974	2.1628	4.7643	4.4431	3.0960	2.5514	2.5138	3.0675	1.7560		2.5077	3.0783	2.5243
H14	6.0132	4.7391	3.5079	2.1854	1.0942	6.3240	6.3240	4.8901	4.8901	3.7910	3.7910	2.5077	2.5077		1.7693	1.7693
H15	5.2625	4.2483	2.8157	2.1782	1.0950	5.3267	5.5991	4.4312	4.7678	3.1418	2.5999	2.5243	3.0783	1.7693		1.7678
H16	5.2625	4.2483	2.8157	2.1782	1.0950	5.5991	5.3267	4.7678	4.4312	2.5999	3.1418	3.0783	2.5243	1.7693	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.660	N1	C2	H8	108.118
N1	C2	H9	108.118	C2	N1	H6	115.287
C2	N1	H7	115.287	C2	C3	C4	112.829
C2	C3	H10	109.090	C2	C3	H11	109.090
C3	C2	H8	109.210	C3	C2	H9	109.210
C3	C4	C5	112.823	C3	C4	H12	109.213
C3	C4	H13	109.213	C4	C3	H10	109.579
C4	C3	H11	109.579	C4	C5	H14	111.534
C4	C5	H15	110.911	C4	C5	H16	110.911
C5	C4	H12	109.554	C5	C4	H13	109.554
H6	N1	H7	112.652	H8	C2	H9	106.100
H10	C3	H11	106.474	H12	C4	H13	106.272
H14	C5	H15	107.837	H14	C5	H16	107.837
H15	C5	H16	107.648

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

using model chemistry: B1B95/LANL2DZ

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	-0.614
2	C	-0.348
3	C	-0.329
4	C	-0.331
5	C	-0.657
6	H	0.274
7	H	0.274
8	H	0.196
9	H	0.196
10	H	0.178
11	H	0.178
12	H	0.188
13	H	0.188
14	H	0.208
15	H	0.200
16	H	0.200

	x	y	z	Total
	-0.953	0.941	0.000	1.339
CHELPG
AIM
ESP

	x	y	z
x	8.301	0.299	0.000
y	0.299	6.720	0.000
z	0.000	0.000	6.714

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/LANL2DZ

States and conformations

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