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	hartrees
Energy at 0K	-210.034620
Energy at 298.15K	-210.047109
Nuclear repulsion energy	181.869599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3125	15.19
2	A'	3553	3098	3.26
3	A'	3404	2968	7.57
4	A'	3399	2963	7.93
5	A'	3390	2956	1.65
6	A'	3373	2941	3.65
7	A'	1921	1675	4.23
8	A'	1746	1522	0.18
9	A'	1734	1512	0.22
10	A'	1716	1496	0.30
11	A'	1702	1484	0.46
12	A'	1626	1418	0.18
13	A'	1596	1391	5.26
14	A'	1536	1339	1.14
15	A'	1434	1250	30.08
16	A'	1302	1135	13.73
17	A'	1222	1066	6.55
18	A'	1180	1029	1.99
19	A'	1155	1007	15.56
20	A'	1044	910	31.73
21	A'	1005	876	2.41
22	A'	441	385	4.94
23	A'	411	359	0.08
24	A'	191	166	2.11
25	A"	3771	3288	17.61
26	A"	3554	3099	4.99
27	A"	3519	3069	11.28
28	A"	3514	3064	0.39
29	A"	3501	3053	0.62
30	A"	1737	1514	1.54
31	A"	1556	1357	1.21
32	A"	1475	1286	0.14
33	A"	1455	1269	0.04
34	A"	1381	1204	0.00
35	A"	1171	1021	1.76
36	A"	1018	887	0.17
37	A"	865	754	0.73
38	A"	797	695	3.47
39	A"	314	274	49.24
40	A"	242	211	0.01
41	A"	112	98	2.43
42	A"	107	93	0.59

Atom	x (Å)	y (Å)	z (Å)
N1	2.607	0.422	0.000
C2	1.360	-0.445	0.000
C3	0.000	0.341	0.000
C4	-1.234	-0.620	0.000
C5	-2.587	0.155	0.000
H6	2.468	1.080	0.819
H7	2.468	1.080	-0.819
H8	1.406	-1.098	0.895
H9	1.406	-1.098	-0.895
H10	-0.043	0.996	-0.892
H11	-0.043	0.996	0.892
H12	-1.185	-1.275	0.891
H13	-1.185	-1.275	-0.891
H14	-3.438	-0.547	0.000
H15	-2.669	0.797	0.894
H16	-2.669	0.797	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5185	2.6083	3.9793	5.2010	1.0598	1.0598	2.1337	2.1337	2.8545	2.8545	4.2490	4.2490	6.1225	5.3646	5.3646
C2	1.5185		1.5706	2.5996	3.9926	2.0549	2.0549	1.1087	1.1087	2.2000	2.2000	2.8217	2.8217	4.7996	4.3102	4.3102
C3	2.6083	1.5706		1.5632	2.5937	2.7032	2.7032	2.2015	2.2015	1.1074	1.1074	2.1926	2.1926	3.5510	2.8517	2.8517
C4	3.9793	2.5996	1.5632		1.5597	4.1545	4.1545	2.8278	2.8278	2.1960	2.1960	1.1067	1.1067	2.2060	2.2063	2.2063
C5	5.2010	3.9926	2.5937	1.5597		5.2037	5.2037	4.2797	4.2797	2.8238	2.8238	2.1916	2.1916	1.1035	1.1035	1.1035
H6	1.0598	2.0549	2.7032	4.1545	5.2037		1.6376	2.4242	2.9677	3.0393	2.5134	4.3469	4.6704	6.1806	5.1454	5.4224
H7	1.0598	2.0549	2.7032	4.1545	5.2037	1.6376		2.9677	2.4242	2.5134	3.0393	4.6704	4.3469	6.1806	5.4224	5.1454
H8	2.1337	1.1087	2.2015	2.8278	4.2797	2.4242	2.9677		1.7896	3.1105	2.5464	2.5974	3.1519	4.9569	4.4943	4.8371
H9	2.1337	1.1087	2.2015	2.8278	4.2797	2.9677	2.4242	1.7896		2.5464	3.1105	3.1519	2.5974	4.9569	4.8371	4.4943
H10	2.8545	2.2000	1.1074	2.1960	2.8238	3.0393	2.5134	3.1105	2.5464		1.7833	3.1045	2.5418	3.8345	3.1818	2.6337
H11	2.8545	2.2000	1.1074	2.1960	2.8238	2.5134	3.0393	2.5464	3.1105	1.7833		2.5418	3.1045	3.8345	2.6337	3.1818
H12	4.2490	2.8217	2.1926	1.1067	2.1916	4.3469	4.6704	2.5974	3.1519	3.1045	2.5418		1.7814	2.5296	2.5485	3.1111
H13	4.2490	2.8217	2.1926	1.1067	2.1916	4.6704	4.3469	3.1519	2.5974	2.5418	3.1045	1.7814		2.5296	3.1111	2.5485
H14	6.1225	4.7996	3.5510	2.2060	1.1035	6.1806	6.1806	4.9569	4.9569	3.8345	3.8345	2.5296	2.5296		1.7881	1.7881
H15	5.3646	4.3102	2.8517	2.2063	1.1035	5.1454	5.4224	4.4943	4.8371	3.1818	2.6337	2.5485	3.1111	1.7881		1.7875
H16	5.3646	4.3102	2.8517	2.2063	1.1035	5.4224	5.1454	4.8371	4.4943	2.6337	3.1818	3.1111	2.5485	1.7881	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.196	N1	C2	H8	107.591
N1	C2	H9	107.591	C2	N1	H6	104.277
C2	N1	H7	104.277	C2	C3	C4	112.095
C2	C3	H10	109.247	C2	C3	H11	109.247
C3	C2	H8	109.289	C3	C2	H9	109.289
C3	C4	C5	112.308	C3	C4	H12	109.223
C3	C4	H13	109.223	C4	C3	H10	109.442
C4	C3	H11	109.442	C4	C5	H14	110.685
C4	C5	H15	110.710	C4	C5	H16	110.710
C5	C4	H12	109.380	C5	C4	H13	109.380
H6	N1	H7	101.177	H8	C2	H9	107.623
H10	C3	H11	107.246	H12	C4	H13	107.192
H14	C5	H15	108.230	H14	C5	H16	108.230
H15	C5	H16	108.181

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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