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	hartrees
Energy at 0K	-213.515100
Energy at 298.15K	-213.527818
HF Energy	-213.288338
Nuclear repulsion energy	185.219416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3306	1.53
2	A'	3151	2991	39.87
3	A'	3075	2919	37.20
4	A'	3074	2918	62.43
5	A'	3061	2906	15.32
6	A'	3042	2888	17.96
7	A'	1720	1633	22.48
8	A'	1562	1482	2.98
9	A'	1550	1472	0.31
10	A'	1539	1461	0.54
11	A'	1533	1455	0.38
12	A'	1460	1386	1.42
13	A'	1441	1368	7.93
14	A'	1412	1341	3.85
15	A'	1318	1251	8.74
16	A'	1171	1111	7.52
17	A'	1110	1054	5.05
18	A'	1086	1031	7.58
19	A'	1041	989	41.50
20	A'	935	888	66.09
21	A'	902	856	118.12
22	A'	433	411	5.36
23	A'	395	375	0.39
24	A'	183	174	2.40
25	A"	3572	3391	0.58
26	A"	3147	2987	60.41
27	A"	3120	2962	63.67
28	A"	3099	2942	10.30
29	A"	3074	2918	4.31
30	A"	1551	1472	6.10
31	A"	1423	1351	1.01
32	A"	1361	1292	0.32
33	A"	1341	1273	0.02
34	A"	1263	1199	0.01
35	A"	1070	1016	0.63
36	A"	941	893	0.01
37	A"	803	762	0.51
38	A"	750	712	2.98
39	A"	311	295	55.07
40	A"	255	242	0.10
41	A"	126	120	0.19
42	A"	113	107	3.14

Atom	x (Å)	y (Å)	z (Å)
N1	2.544	0.411	0.000
C2	1.338	-0.422	0.000
C3	0.000	0.327	0.000
C4	-1.216	-0.602	0.000
C5	-2.547	0.151	0.000
H6	2.528	1.026	0.811
H7	2.528	1.026	-0.811
H8	1.388	-1.078	0.877
H9	1.388	-1.078	-0.877
H10	-0.042	0.985	-0.879
H11	-0.042	0.985	0.879
H12	-1.168	-1.259	0.877
H13	-1.168	-1.259	-0.877
H14	-3.396	-0.538	0.000
H15	-2.636	0.791	0.883
H16	-2.636	0.791	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4657	2.5452	3.8941	5.0975	1.0184	1.0184	2.0788	2.0788	2.7908	2.7908	4.1635	4.1635	6.0156	5.2685	5.2685
C2	1.4657		1.5334	2.5604	3.9270	2.0428	2.0428	1.0961	1.0961	2.1579	2.1579	2.7836	2.7836	4.7357	4.2480	4.2480
C3	2.5452	1.5334		1.5306	2.5531	2.7459	2.7459	2.1611	2.1611	1.0989	1.0989	2.1564	2.1564	3.5049	2.8187	2.8187
C4	3.8941	2.5604	1.5306		1.5292	4.1631	4.1631	2.7889	2.7889	2.1613	2.1613	1.0971	1.0971	2.1811	2.1767	2.1767
C5	5.0975	3.9270	2.5531	1.5292		5.2139	5.2139	4.2149	4.2149	2.7829	2.7829	2.1591	2.1591	1.0938	1.0946	1.0946
H6	1.0184	2.0428	2.7459	4.1631	5.2139		1.6230	2.3942	2.9287	3.0767	2.5715	4.3462	4.6622	6.1813	5.1704	5.4407
H7	1.0184	2.0428	2.7459	4.1631	5.2139	1.6230		2.9287	2.3942	2.5715	3.0767	4.6622	4.3462	6.1813	5.4407	5.1704
H8	2.0788	1.0961	2.1611	2.7889	4.2149	2.3942	2.9287		1.7531	3.0634	2.5104	2.5623	3.1048	4.8941	4.4373	4.7736
H9	2.0788	1.0961	2.1611	2.7889	4.2149	2.9287	2.3942	1.7531		2.5104	3.0634	3.1048	2.5623	4.8941	4.7736	4.4373
H10	2.7908	2.1579	1.0989	2.1613	2.7829	3.0767	2.5715	3.0634	2.5104		1.7582	3.0643	2.5112	3.7876	3.1424	2.6015
H11	2.7908	2.1579	1.0989	2.1613	2.7829	2.5715	3.0767	2.5104	3.0634	1.7582		2.5112	3.0643	3.7876	2.6015	3.1424
H12	4.1635	2.7836	2.1564	1.0971	2.1591	4.3462	4.6622	2.5623	3.1048	3.0643	2.5112		1.7539	2.5013	2.5224	3.0759
H13	4.1635	2.7836	2.1564	1.0971	2.1591	4.6622	4.3462	3.1048	2.5623	2.5112	3.0643	1.7539		2.5013	3.0759	2.5224
H14	6.0156	4.7357	3.5049	2.1811	1.0938	6.1813	6.1813	4.8941	4.8941	3.7876	3.7876	2.5013	2.5013		1.7680	1.7680
H15	5.2685	4.2480	2.8187	2.1767	1.0946	5.1704	5.4407	4.4373	4.7736	3.1424	2.6015	2.5224	3.0759	1.7680		1.7669
H16	5.2685	4.2480	2.8187	2.1767	1.0946	5.4407	5.1704	4.7736	4.4373	2.6015	3.1424	3.0759	2.5224	1.7680	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.118	N1	C2	H8	107.606
N1	C2	H9	107.606	C2	N1	H6	109.318
C2	N1	H7	109.318	C2	C3	C4	113.371
C2	C3	H10	109.014	C2	C3	H11	109.014
C3	C2	H8	109.420	C3	C2	H9	109.420
C3	C4	C5	113.110	C3	C4	H12	109.188
C3	C4	H13	109.188	C4	C3	H10	109.467
C4	C3	H11	109.467	C4	C5	H14	111.430
C4	C5	H15	111.033	C4	C5	H16	111.033
C5	C4	H12	109.492	C5	C4	H13	109.492
H6	N1	H7	105.660	H8	C2	H9	106.209
H10	C3	H11	106.259	H12	C4	H13	106.131
H14	C5	H15	107.776	H14	C5	H16	107.776
H15	C5	H16	107.624

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

using model chemistry: B2PLYP/6-31G*

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	-0.758
2	C	-0.137
3	C	-0.282
4	C	-0.277
5	C	-0.459
6	H	0.305
7	H	0.305
8	H	0.150
9	H	0.150
10	H	0.132
11	H	0.132
12	H	0.143
13	H	0.143
14	H	0.152
15	H	0.149
16	H	0.149

	x	y	z
x	8.369	0.396	0.000
y	0.396	7.004	0.000
z	0.000	0.000	6.921

<r²>	194.542
(<r²>)^1/2	13.948

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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