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	hartrees
Energy at 0K	-212.765758
Energy at 298.15K	-212.778390
Nuclear repulsion energy	183.106195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3363	0.93
2	A'	3088	2963	43.57
3	A'	3015	2893	55.70
4	A'	3011	2890	30.93
5	A'	2998	2876	29.35
6	A'	2984	2863	15.27
7	A'	1746	1676	26.84
8	A'	1566	1503	4.57
9	A'	1554	1491	0.65
10	A'	1548	1485	0.70
11	A'	1540	1478	0.53
12	A'	1473	1413	2.71
13	A'	1434	1376	3.82
14	A'	1420	1363	2.02
15	A'	1336	1282	1.63
16	A'	1161	1114	7.05
17	A'	1105	1060	5.65
18	A'	1083	1039	3.66
19	A'	1015	974	20.88
20	A'	922	885	6.47
21	A'	755	725	306.67
22	A'	434	417	8.02
23	A'	397	381	0.51
24	A'	185	178	2.69
25	A"	3615	3469	0.13
26	A"	3085	2960	69.80
27	A"	3063	2939	57.86
28	A"	3036	2913	15.33
29	A"	3014	2892	1.82
30	A"	1554	1491	6.36
31	A"	1408	1351	0.41
32	A"	1355	1300	0.18
33	A"	1343	1289	0.22
34	A"	1281	1230	0.06
35	A"	1068	1025	0.11
36	A"	947	909	0.03
37	A"	807	775	0.58
38	A"	745	715	2.50
39	A"	285	273	62.59
40	A"	245	235	0.06
41	A"	122	117	0.26
42	A"	106	102	3.22

Atom	x (Å)	y (Å)	z (Å)
N1	2.569	0.389	0.000
C2	1.343	-0.443	0.000
C3	0.000	0.335	0.000
C4	-1.242	-0.592	0.000
C5	-2.580	0.187	0.000
H6	2.671	0.958	0.838
H7	2.671	0.958	-0.838
H8	1.385	-1.102	0.885
H9	1.385	-1.102	-0.885
H10	-0.033	0.996	-0.888
H11	-0.033	0.996	0.888
H12	-1.199	-1.253	0.886
H13	-1.199	-1.253	-0.886
H14	-3.442	-0.500	0.000
H15	-2.657	0.832	0.892
H16	-2.657	0.832	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4817	2.5694	3.9348	5.1531	1.0186	1.0186	2.0994	2.0994	2.8156	2.8156	4.2042	4.2042	6.0767	5.3198	5.3198
C2	1.4817		1.5521	2.5888	3.9734	2.1049	2.1049	1.1043	1.1043	2.1804	2.1804	2.8107	2.8107	4.7856	4.2918	4.2918
C3	2.5694	1.5521		1.5497	2.5845	2.8679	2.8679	2.1836	2.1836	1.1078	1.1078	2.1783	2.1783	3.5424	2.8464	2.8464
C4	3.9348	2.5888	1.5497		1.5488	4.2912	4.2912	2.8186	2.8186	2.1848	2.1848	1.1065	1.1065	2.2027	2.1970	2.1970
C5	5.1531	3.9734	2.5845	1.5488		5.3733	5.3733	4.2627	4.2627	2.8165	2.8165	2.1838	2.1838	1.1027	1.1036	1.1036
H6	1.0186	2.1049	2.8679	4.2912	5.3733		1.6768	2.4290	2.9780	3.2083	2.7045	4.4571	4.7789	6.3406	5.3294	5.6032
H7	1.0186	2.1049	2.8679	4.2912	5.3733	1.6768		2.9780	2.4290	2.7045	3.2083	4.7789	4.4571	6.3406	5.6032	5.3294
H8	2.0994	1.1043	2.1836	2.8186	4.2627	2.4290	2.9780		1.7703	3.0919	2.5328	2.5882	3.1363	4.9449	4.4809	4.8206
H9	2.0994	1.1043	2.1836	2.8186	4.2627	2.9780	2.4290	1.7703		2.5328	3.0919	3.1363	2.5882	4.9449	4.8206	4.4809
H10	2.8156	2.1804	1.1078	2.1848	2.8165	3.2083	2.7045	3.0919	2.5328		1.7763	3.0932	2.5338	3.8280	3.1753	2.6290
H11	2.8156	2.1804	1.1078	2.1848	2.8165	2.7045	3.2083	2.5328	3.0919	1.7763		2.5338	3.0932	3.8280	2.6290	3.1753
H12	4.2042	2.8107	2.1783	1.1065	2.1838	4.4571	4.7789	2.5882	3.1363	3.0932	2.5338		1.7722	2.5273	2.5446	3.1045
H13	4.2042	2.8107	2.1783	1.1065	2.1838	4.7789	4.4571	3.1363	2.5882	2.5338	3.0932	1.7722		2.5273	3.1045	2.5446
H14	6.0767	4.7856	3.5424	2.2027	1.1027	6.3406	6.3406	4.9449	4.9449	3.8280	3.8280	2.5273	2.5273		1.7856	1.7856
H15	5.3198	4.2918	2.8464	2.1970	1.1036	5.3294	5.6032	4.4809	4.8206	3.1753	2.6290	2.5446	3.1045	1.7856		1.7849
H16	5.3198	4.2918	2.8464	2.1970	1.1036	5.6032	5.3294	4.8206	4.4809	2.6290	3.1753	3.1045	2.5446	1.7856	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.739	N1	C2	H8	107.656
N1	C2	H9	107.656	C2	N1	H6	113.376
C2	N1	H7	113.376	C2	C3	C4	113.152
C2	C3	H10	108.969	C2	C3	H11	108.969
C3	C2	H8	109.415	C3	C2	H9	109.415
C3	C4	C5	113.047	C3	C4	H12	109.048
C3	C4	H13	109.048	C4	C3	H10	109.472
C4	C3	H11	109.472	C4	C5	H14	111.232
C4	C5	H15	110.722	C4	C5	H16	110.722
C5	C4	H12	109.532	C5	C4	H13	109.532
H6	N1	H7	110.790	H8	C2	H9	106.561
H10	C3	H11	106.594	H12	C4	H13	106.414
H14	C5	H15	108.060	H14	C5	H16	108.060
H15	C5	H16	107.921

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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