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	hartrees
Energy at 0K	-213.124019
Energy at 298.15K	-213.136813
Nuclear repulsion energy	186.083155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3331	0.40
2	A'	3224	3013	31.17
3	A'	3127	2922	33.81
4	A'	3125	2920	61.67
5	A'	3118	2913	6.16
6	A'	3098	2895	13.78
7	A'	1703	1591	22.60
8	A'	1571	1467	2.77
9	A'	1560	1458	0.26
10	A'	1548	1447	0.39
11	A'	1541	1440	0.29
12	A'	1468	1372	1.57
13	A'	1452	1357	7.31
14	A'	1419	1326	3.92
15	A'	1321	1235	7.32
16	A'	1185	1107	6.66
17	A'	1132	1058	8.11
18	A'	1112	1039	4.21
19	A'	1061	992	29.49
20	A'	947	885	47.65
21	A'	907	847	139.67
22	A'	440	411	5.38
23	A'	401	375	0.47
24	A'	184	172	2.45
25	A"	3667	3427	0.00
26	A"	3222	3011	42.93
27	A"	3187	2978	62.79
28	A"	3172	2964	5.43
29	A"	3147	2941	3.32
30	A"	1563	1461	5.66
31	A"	1428	1334	1.06
32	A"	1370	1280	0.32
33	A"	1349	1261	0.03
34	A"	1274	1191	0.00
35	A"	1073	1003	0.68
36	A"	947	885	0.05
37	A"	807	754	0.53
38	A"	753	703	2.42
39	A"	313	292	54.20
40	A"	265	247	0.20
41	A"	128	120	0.08
42	A"	112	104	3.26

Atom	x (Å)	y (Å)	z (Å)
N1	2.532	0.409	0.000
C2	1.330	-0.424	0.000
C3	0.000	0.324	0.000
C4	-1.211	-0.600	0.000
C5	-2.533	0.156	0.000
H6	2.510	1.022	0.808
H7	2.510	1.022	-0.808
H8	1.378	-1.076	0.874
H9	1.378	-1.076	-0.874
H10	-0.041	0.978	-0.876
H11	-0.041	0.978	0.876
H12	-1.163	-1.253	0.874
H13	-1.163	-1.253	-0.874
H14	-3.382	-0.525	0.000
H15	-2.614	0.793	0.880
H16	-2.614	0.793	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4622	2.5336	3.8770	5.0714	1.0142	1.0142	2.0741	2.0741	2.7770	2.7770	4.1449	4.1449	5.9873	5.2352	5.2352
C2	1.4622		1.5261	2.5476	3.9066	2.0331	2.0331	1.0915	1.0915	2.1476	2.1476	2.7691	2.7691	4.7132	4.2207	4.2207
C3	2.5336	1.5261		1.5236	2.5385	2.7275	2.7275	2.1500	2.1500	1.0939	1.0939	2.1458	2.1458	3.4868	2.7979	2.7979
C4	3.8770	2.5476	1.5236		1.5228	4.1389	4.1389	2.7736	2.7736	2.1511	2.1511	1.0921	1.0921	2.1719	2.1640	2.1640
C5	5.0714	3.9066	2.5385	1.5228		5.1801	5.1801	4.1924	4.1924	2.7664	2.7664	2.1512	2.1512	1.0883	1.0890	1.0890
H6	1.0142	2.0331	2.7275	4.1389	5.1801		1.6160	2.3847	2.9173	3.0570	2.5522	4.3208	4.6361	6.1447	5.1299	5.3999
H7	1.0142	2.0331	2.7275	4.1389	5.1801	1.6160		2.9173	2.3847	2.5522	3.0570	4.6361	4.3208	6.1447	5.3999	5.1299
H8	2.0741	1.0915	2.1500	2.7736	4.1924	2.3847	2.9173		1.7476	3.0486	2.4963	2.5468	3.0888	4.8704	4.4079	4.7439
H9	2.0741	1.0915	2.1500	2.7736	4.1924	2.9173	2.3847	1.7476		2.4963	3.0486	3.0888	2.5468	4.8704	4.7439	4.4079
H10	2.7770	2.1476	1.0939	2.1511	2.7664	3.0570	2.5522	3.0486	2.4963		1.7522	3.0495	2.4974	3.7667	3.1208	2.5800
H11	2.7770	2.1476	1.0939	2.1511	2.7664	2.5522	3.0570	2.4963	3.0486	1.7522		2.4974	3.0495	3.7667	2.5800	3.1208
H12	4.1449	2.7691	2.1458	1.0921	2.1512	4.3208	4.6361	2.5468	3.0888	3.0495	2.4974		1.7478	2.4936	2.5087	3.0608
H13	4.1449	2.7691	2.1458	1.0921	2.1512	4.6361	4.3208	3.0888	2.5468	2.4974	3.0495	1.7478		2.4936	3.0608	2.5087
H14	5.9873	4.7132	3.4868	2.1719	1.0883	6.1447	6.1447	4.8704	4.8704	3.7667	3.7667	2.4936	2.4936		1.7605	1.7605
H15	5.2352	4.2207	2.7979	2.1640	1.0890	5.1299	5.3999	4.4079	4.7439	3.1208	2.5800	2.5087	3.0608	1.7605		1.7593
H16	5.2352	4.2207	2.7979	2.1640	1.0890	5.3999	5.1299	4.7439	4.4079	2.5800	3.1208	3.0608	2.5087	1.7605	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.936	N1	C2	H8	107.740
N1	C2	H9	107.740	C2	N1	H6	109.029
C2	N1	H7	109.029	C2	C3	C4	113.309
C2	C3	H10	108.994	C2	C3	H11	108.994
C3	C2	H8	109.318	C3	C2	H9	109.318
C3	C4	C5	112.876	C3	C4	H12	109.124
C3	C4	H13	109.124	C4	C3	H10	109.440
C4	C3	H11	109.440	C4	C5	H14	111.485
C4	C5	H15	110.806	C4	C5	H16	110.806
C5	C4	H12	109.601	C5	C4	H13	109.601
H6	N1	H7	105.631	H8	C2	H9	106.361
H10	C3	H11	106.432	H12	C4	H13	106.299
H14	C5	H15	107.918	H14	C5	H16	107.918
H15	C5	H16	107.760

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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