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	hartrees
Energy at 0K	-213.537937
Energy at 298.15K	-213.550463
Nuclear repulsion energy	184.416826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3345	6.90
2	A'	3033	3002	47.48
3	A'	2962	2931	46.61
4	A'	2955	2924	92.72
5	A'	2947	2916	3.83
6	A'	2928	2898	17.29
7	A'	1671	1654	27.71
8	A'	1478	1462	8.13
9	A'	1465	1450	0.95
10	A'	1453	1437	0.48
11	A'	1443	1428	0.51
12	A'	1375	1361	2.98
13	A'	1355	1341	8.44
14	A'	1338	1324	3.96
15	A'	1251	1238	3.25
16	A'	1120	1108	6.01
17	A'	1070	1058	3.00
18	A'	1045	1035	5.30
19	A'	996	986	37.97
20	A'	895	886	54.52
21	A'	855	846	151.68
22	A'	414	410	5.99
23	A'	380	376	0.42
24	A'	172	171	2.59
25	A"	3459	3423	2.90
26	A"	3029	2997	70.89
27	A"	2997	2966	78.04
28	A"	2978	2947	2.92
29	A"	2953	2923	2.69
30	A"	1469	1454	9.58
31	A"	1371	1356	1.73
32	A"	1304	1290	0.50
33	A"	1282	1268	0.00
34	A"	1196	1183	0.02
35	A"	1031	1020	0.41
36	A"	900	890	0.01
37	A"	766	758	0.52
38	A"	716	709	4.12
39	A"	304	301	49.93
40	A"	243	240	0.09
41	A"	121	120	0.41
42	A"	109	108	2.79

Atom	x (Å)	y (Å)	z (Å)
N1	2.558	0.398	0.000
C2	1.342	-0.425	0.000
C3	0.000	0.328	0.000
C4	-1.225	-0.595	0.000
C5	-2.556	0.160	0.000
H6	2.548	1.017	0.816
H7	2.548	1.017	-0.816
H8	1.389	-1.091	0.880
H9	1.389	-1.091	-0.880
H10	-0.038	0.994	-0.884
H11	-0.038	0.994	0.884
H12	-1.178	-1.261	0.881
H13	-1.178	-1.261	-0.881
H14	-3.415	-0.529	0.000
H15	-2.650	0.807	0.888
H16	-2.650	0.807	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4681	2.5592	3.9108	5.1200	1.0247	1.0247	2.0874	2.0874	2.8066	2.8066	4.1814	4.1814	6.0450	5.2996	5.2996
C2	1.4681		1.5384	2.5721	3.9418	2.0488	2.0488	1.1049	1.1049	2.1674	2.1674	2.7972	2.7972	4.7584	4.2711	4.2711
C3	2.5592	1.5384		1.5333	2.5617	2.7625	2.7625	2.1716	2.1716	1.1074	1.1074	2.1651	2.1651	3.5212	2.8359	2.8359
C4	3.9108	2.5721	1.5333		1.5310	4.1825	4.1825	2.8018	2.8018	2.1714	2.1714	1.1055	1.1055	2.1918	2.1878	2.1878
C5	5.1200	3.9418	2.5617	1.5310		5.2391	5.2391	4.2312	4.2312	2.7961	2.7961	2.1673	2.1673	1.1015	1.1024	1.1024
H6	1.0247	2.0488	2.7625	4.1825	5.2391		1.6327	2.4059	2.9433	3.0943	2.5864	4.3669	4.6848	6.2139	5.2026	5.4742
H7	1.0247	2.0488	2.7625	4.1825	5.2391	1.6327		2.9433	2.4059	2.5864	3.0943	4.6848	4.3669	6.2139	5.4742	5.2026
H8	2.0874	1.1049	2.1716	2.8018	4.2312	2.4059	2.9433		1.7606	3.0812	2.5264	2.5720	3.1174	4.9163	4.4626	4.8002
H9	2.0874	1.1049	2.1716	2.8018	4.2312	2.9433	2.4059	1.7606		2.5264	3.0812	3.1174	2.5720	4.9163	4.8002	4.4626
H10	2.8066	2.1674	1.1074	2.1714	2.7961	3.0943	2.5864	3.0812	2.5264		1.7671	3.0822	2.5270	3.8090	3.1620	2.6191
H11	2.8066	2.1674	1.1074	2.1714	2.7961	2.5864	3.0943	2.5264	3.0812	1.7671		2.5270	3.0822	3.8090	2.6191	3.1620
H12	4.1814	2.7972	2.1651	1.1055	2.1673	4.3669	4.6848	2.5720	3.1174	3.0822	2.5270		1.7623	2.5139	2.5386	3.0943
H13	4.1814	2.7972	2.1651	1.1055	2.1673	4.6848	4.3669	3.1174	2.5720	2.5270	3.0822	1.7623		2.5139	3.0943	2.5386
H14	6.0450	4.7584	3.5212	2.1918	1.1015	6.2139	6.2139	4.9163	4.9163	3.8090	3.8090	2.5139	2.5139		1.7771	1.7771
H15	5.2996	4.2711	2.8359	2.1878	1.1024	5.2026	5.4742	4.4626	4.8002	3.1620	2.6191	2.5386	3.0943	1.7771		1.7760
H16	5.2996	4.2711	2.8359	2.1878	1.1024	5.4742	5.2026	4.8002	4.4626	2.6191	3.1620	3.0943	2.5386	1.7771	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.669	N1	C2	H8	107.604
N1	C2	H9	107.604	C2	N1	H6	109.254
C2	N1	H7	109.254	C2	C3	C4	113.721
C2	C3	H10	108.918	C2	C3	H11	108.918
C3	C2	H8	109.380	C3	C2	H9	109.380
C3	C4	C5	113.437	C3	C4	H12	109.188
C3	C4	H13	109.188	C4	C3	H10	109.567
C4	C3	H11	109.567	C4	C5	H14	111.699
C4	C5	H15	111.319	C4	C5	H16	111.319
C5	C4	H12	109.519	C5	C4	H13	109.519
H6	N1	H7	105.621	H8	C2	H9	105.635
H10	C3	H11	105.849	H12	C4	H13	105.698
H14	C5	H15	107.480	H14	C5	H16	107.480
H15	C5	H16	107.317

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

using model chemistry: PBEPBE/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	-0.702
2	C	-0.295
3	C	-0.421
4	C	-0.421
5	C	-0.635
6	H	0.303
7	H	0.303
8	H	0.213
9	H	0.213
10	H	0.192
11	H	0.192
12	H	0.208
13	H	0.208
14	H	0.216
15	H	0.212
16	H	0.212

	x	y	z	Total
	-1.066	0.863	0.000	1.371
CHELPG
AIM
ESP

	x	y	z
x	9.820	0.310	0.000
y	0.310	8.028	0.000
z	0.000	0.000	7.636

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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