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	hartrees
Energy at 0K	-212.315890
Energy at 298.15K	-212.328656
Nuclear repulsion energy	185.352322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3298	0.78
2	A'	3177	2982	34.14
3	A'	3096	2906	67.87
4	A'	3096	2906	16.79
5	A'	3085	2896	15.00
6	A'	3066	2878	16.07
7	A'	1737	1630	26.60
8	A'	1574	1477	4.51
9	A'	1563	1467	0.36
10	A'	1553	1458	1.00
11	A'	1550	1455	0.35
12	A'	1476	1386	3.40
13	A'	1466	1376	5.82
14	A'	1425	1337	4.58
15	A'	1326	1245	6.28
16	A'	1188	1115	8.49
17	A'	1135	1066	7.81
18	A'	1112	1044	6.97
19	A'	1066	1000	37.98
20	A'	954	896	95.67
21	A'	921	865	85.08
22	A'	441	414	5.53
23	A'	403	378	0.46
24	A'	187	175	2.55
25	A"	3600	3379	0.24
26	A"	3173	2978	50.27
27	A"	3144	2951	59.63
28	A"	3126	2934	8.81
29	A"	3101	2910	3.66
30	A"	1560	1465	6.99
31	A"	1433	1345	1.11
32	A"	1369	1285	0.27
33	A"	1352	1269	0.06
34	A"	1279	1200	0.01
35	A"	1078	1012	0.64
36	A"	951	892	0.02
37	A"	810	760	0.59
38	A"	752	706	2.98
39	A"	305	287	57.90
40	A"	258	242	0.16
41	A"	126	118	0.06
42	A"	111	104	3.50

Atom	x (Å)	y (Å)	z (Å)
N1	2.538	0.418	0.000
C2	1.336	-0.422	0.000
C3	0.000	0.327	0.000
C4	-1.213	-0.605	0.000
C5	-2.543	0.148	0.000
H6	2.517	1.033	0.812
H7	2.517	1.033	-0.812
H8	1.388	-1.078	0.877
H9	1.388	-1.078	-0.877
H10	-0.043	0.984	-0.880
H11	-0.043	0.984	0.880
H12	-1.162	-1.263	0.878
H13	-1.162	-1.263	-0.878
H14	-3.392	-0.542	0.000
H15	-2.628	0.788	0.885
H16	-2.628	0.788	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4667	2.5397	3.8879	5.0878	1.0188	1.0188	2.0812	2.0812	2.7852	2.7852	4.1578	4.1578	6.0074	5.2547	5.2547
C2	1.4667		1.5311	2.5550	3.9200	2.0422	2.0422	1.0970	1.0970	2.1572	2.1572	2.7780	2.7780	4.7294	4.2381	4.2381
C3	2.5397	1.5311		1.5294	2.5488	2.7372	2.7372	2.1608	2.1608	1.0997	1.0997	2.1556	2.1556	3.5015	2.8115	2.8115
C4	3.8879	2.5550	1.5294		1.5287	4.1535	4.1535	2.7849	2.7849	2.1611	2.1611	1.0979	1.0979	2.1804	2.1748	2.1748
C5	5.0878	3.9200	2.5488	1.5287		5.1998	5.1998	4.2098	4.2098	2.7786	2.7786	2.1603	2.1603	1.0945	1.0953	1.0953
H6	1.0188	2.0422	2.7372	4.1535	5.1998		1.6244	2.3946	2.9300	3.0689	2.5611	4.3367	4.6540	6.1687	5.1514	5.4232
H7	1.0188	2.0422	2.7372	4.1535	5.1998	1.6244		2.9300	2.3946	2.5611	3.0689	4.6540	4.3367	6.1687	5.4232	5.1514
H8	2.0812	1.0970	2.1608	2.7849	4.2098	2.3946	2.9300		1.7550	3.0644	2.5103	2.5567	3.1014	4.8894	4.4288	4.7665
H9	2.0812	1.0970	2.1608	2.7849	4.2098	2.9300	2.3946	1.7550		2.5103	3.0644	3.1014	2.5567	4.8894	4.7665	4.4288
H10	2.7852	2.1572	1.0997	2.1611	2.7786	3.0689	2.5611	3.0644	2.5103		1.7601	3.0647	2.5103	3.7841	3.1363	2.5927
H11	2.7852	2.1572	1.0997	2.1611	2.7786	2.5611	3.0689	2.5103	3.0644	1.7601		2.5103	3.0647	3.7841	2.5927	3.1363
H12	4.1578	2.7780	2.1556	1.0979	2.1603	4.3367	4.6540	2.5567	3.1014	3.0647	2.5103		1.7561	2.5027	2.5212	3.0763
H13	4.1578	2.7780	2.1556	1.0979	2.1603	4.6540	4.3367	3.1014	2.5567	2.5103	3.0647	1.7561		2.5027	3.0763	2.5212
H14	6.0074	4.7294	3.5015	2.1804	1.0945	6.1687	6.1687	4.8894	4.8894	3.7841	3.7841	2.5027	2.5027		1.7706	1.7706
H15	5.2547	4.2381	2.8115	2.1748	1.0953	5.1514	5.4232	4.4288	4.7665	3.1363	2.5927	2.5212	3.0763	1.7706		1.7694
H16	5.2547	4.2381	2.8115	2.1748	1.0953	5.4232	5.1514	4.7665	4.4288	2.5927	3.1363	3.0763	2.5212	1.7706	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.799	N1	C2	H8	107.677
N1	C2	H9	107.677	C2	N1	H6	109.167
C2	N1	H7	109.167	C2	C3	C4	113.195
C2	C3	H10	109.064	C2	C3	H11	109.064
C3	C2	H8	109.502	C3	C2	H9	109.502
C3	C4	C5	112.910	C3	C4	H12	109.164
C3	C4	H13	109.164	C4	C3	H10	109.484
C4	C3	H11	109.484	C4	C5	H14	111.374
C4	C5	H15	110.876	C4	C5	H16	110.876
C5	C4	H12	109.581	C5	C4	H13	109.581
H6	N1	H7	105.728	H8	C2	H9	106.249
H10	C3	H11	106.317	H12	C4	H13	106.219
H14	C5	H15	107.910	H14	C5	H16	107.910
H15	C5	H16	107.746

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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