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	hartrees
Energy at 0K	-212.377719
Energy at 298.15K	-212.390675
Nuclear repulsion energy	186.058257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3375	0.06
2	A'	3218	2923	68.11
3	A'	3167	2877	76.64
4	A'	3155	2866	35.33
5	A'	3146	2858	37.60
6	A'	3131	2845	27.99
7	A'	1800	1635	29.07
8	A'	1630	1481	3.81
9	A'	1620	1472	0.71
10	A'	1609	1462	0.82
11	A'	1606	1459	0.21
12	A'	1544	1403	9.65
13	A'	1536	1396	2.52
14	A'	1498	1361	4.18
15	A'	1396	1268	7.80
16	A'	1228	1116	7.52
17	A'	1167	1060	24.93
18	A'	1126	1023	5.34
19	A'	1081	982	27.27
20	A'	975	886	51.01
21	A'	932	847	140.93
22	A'	459	417	4.71
23	A'	416	378	0.32
24	A'	195	178	2.21
25	A"	3791	3444	0.11
26	A"	3216	2922	154.62
27	A"	3203	2910	40.29
28	A"	3174	2883	9.96
29	A"	3150	2862	4.27
30	A"	1615	1467	6.35
31	A"	1504	1366	0.50
32	A"	1436	1305	0.31
33	A"	1412	1282	0.05
34	A"	1330	1208	0.00
35	A"	1122	1019	0.47
36	A"	988	897	0.06
37	A"	843	766	0.41
38	A"	785	713	1.72
39	A"	300	273	48.84
40	A"	265	241	0.45
41	A"	128	116	0.03
42	A"	114	104	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	2.524	0.438	0.000
C2	1.341	-0.409	0.000
C3	0.000	0.327	0.000
C4	-1.207	-0.612	0.000
C5	-2.544	0.127	0.000
H6	2.532	1.034	0.804
H7	2.532	1.034	-0.804
H8	1.398	-1.059	0.869
H9	1.398	-1.059	-0.869
H10	-0.047	0.979	-0.873
H11	-0.047	0.979	0.873
H12	-1.155	-1.263	0.871
H13	-1.155	-1.263	-0.871
H14	-3.378	-0.569	0.000
H15	-2.641	0.761	0.878
H16	-2.641	0.761	-0.878

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4547	2.5260	3.8749	5.0770	1.0008	1.0008	2.0652	2.0652	2.7684	2.7684	4.1454	4.1454	5.9864	5.2490	5.2490
C2	1.4547		1.5297	2.5555	3.9217	2.0364	2.0364	1.0871	1.0871	2.1484	2.1484	2.7781	2.7781	4.7212	4.2424	4.2424
C3	2.5260	1.5297		1.5287	2.5518	2.7489	2.7489	2.1521	2.1521	1.0903	1.0903	2.1496	2.1496	3.4945	2.8170	2.8170
C4	3.8749	2.5555	1.5287		1.5277	4.1629	4.1629	2.7818	2.7818	2.1529	2.1529	1.0887	1.0887	2.1714	2.1708	2.1708
C5	5.0770	3.9217	2.5518	1.5277		5.2186	5.2186	4.2070	4.2070	2.7786	2.7786	2.1490	2.1490	1.0861	1.0870	1.0870
H6	1.0008	2.0364	2.7489	4.1629	5.2186		1.6084	2.3814	2.9100	3.0770	2.5808	4.3443	4.6556	6.1756	5.1811	5.4468
H7	1.0008	2.0364	2.7489	4.1629	5.2186	1.6084		2.9100	2.3814	2.5808	3.0770	4.6556	4.3443	6.1756	5.4468	5.1811
H8	2.0652	1.0871	2.1521	2.7818	4.2070	2.3814	2.9100		1.7389	3.0459	2.4984	2.5610	3.0964	4.8784	4.4302	4.7623
H9	2.0652	1.0871	2.1521	2.7818	4.2070	2.9100	2.3814	1.7389		2.4984	3.0459	3.0964	2.5610	4.8784	4.7623	4.4302
H10	2.7684	2.1484	1.0903	2.1529	2.7786	3.0770	2.5808	3.0459	2.4984		1.7455	3.0484	2.5005	3.7748	3.1370	2.6032
H11	2.7684	2.1484	1.0903	2.1529	2.7786	2.5808	3.0770	2.4984	3.0459	1.7455		2.5005	3.0484	3.7748	2.6032	3.1370
H12	4.1454	2.7781	2.1496	1.0887	2.1490	4.3443	4.6556	2.5610	3.0964	3.0484	2.5005		1.7420	2.4856	2.5106	3.0596
H13	4.1454	2.7781	2.1496	1.0887	2.1490	4.6556	4.3443	3.0964	2.5610	2.5005	3.0484	1.7420		2.4856	3.0596	2.5106
H14	5.9864	4.7212	3.4945	2.1714	1.0861	6.1756	6.1756	4.8784	4.8784	3.7748	3.7748	2.4856	2.4856		1.7553	1.7553
H15	5.2490	4.2424	2.8170	2.1708	1.0870	5.1811	5.4468	4.4302	4.7623	3.1370	2.6032	2.5106	3.0596	1.7553		1.7555
H16	5.2490	4.2424	2.8170	2.1708	1.0870	5.4468	5.1811	4.7623	4.4302	2.6032	3.1370	3.0596	2.5106	1.7553	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.615	N1	C2	H8	107.807
N1	C2	H9	107.807	C2	N1	H6	110.695
C2	N1	H7	110.695	C2	C3	C4	113.347
C2	C3	H10	109.015	C2	C3	H11	109.015
C3	C2	H8	109.486	C3	C2	H9	109.486
C3	C4	C5	113.214	C3	C4	H12	109.272
C3	C4	H13	109.272	C4	C3	H10	109.437
C4	C3	H11	109.437	C4	C5	H14	111.229
C4	C5	H15	111.121	C4	C5	H16	111.121
C5	C4	H12	109.292	C5	C4	H13	109.292
H6	N1	H7	106.943	H8	C2	H9	106.218
H10	C3	H11	106.348	H12	C4	H13	106.263
H14	C5	H15	107.753	H14	C5	H16	107.753
H15	C5	H16	107.695

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

using model chemistry: HF/6-311G**

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	-0.499
2	C	0.005
3	C	-0.196
4	C	-0.203
5	C	-0.231
6	H	0.178
7	H	0.178
8	H	0.090
9	H	0.090
10	H	0.076
11	H	0.076
12	H	0.088
13	H	0.088
14	H	0.091
15	H	0.085
16	H	0.085

	x	y	z	Total
	-1.122	0.791	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	8.668	0.285	0.000
y	0.285	7.371	0.000
z	0.000	0.000	7.124

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G**

States and conformations

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