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	hartrees
Energy at 0K	-213.272239
Energy at 298.15K	-213.284954
Nuclear repulsion energy	185.595969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3362	0.03
2	A'	3174	3007	27.66
3	A'	3093	2930	64.48
4	A'	3091	2928	18.60
5	A'	3085	2922	5.44
6	A'	3069	2907	10.17
7	A'	1701	1612	22.38
8	A'	1548	1466	3.29
9	A'	1538	1457	0.31
10	A'	1527	1446	0.61
11	A'	1521	1441	0.15
12	A'	1449	1372	1.70
13	A'	1442	1366	7.64
14	A'	1408	1334	2.96
15	A'	1312	1242	6.93
16	A'	1174	1112	7.20
17	A'	1126	1066	9.16
18	A'	1097	1039	5.90
19	A'	1050	995	27.86
20	A'	939	890	72.77
21	A'	905	858	88.00
22	A'	434	411	4.15
23	A'	395	375	0.48
24	A'	181	172	1.92
25	A"	3633	3441	0.27
26	A"	3172	3004	42.31
27	A"	3144	2978	50.19
28	A"	3128	2962	2.43
29	A"	3106	2942	1.67
30	A"	1536	1455	5.63
31	A"	1422	1347	0.66
32	A"	1354	1282	0.28
33	A"	1333	1263	0.01
34	A"	1256	1189	0.01
35	A"	1065	1009	0.64
36	A"	934	885	0.00
37	A"	796	754	0.41
38	A"	744	705	2.94
39	A"	291	276	46.04
40	A"	255	241	0.33
41	A"	124	117	0.05
42	A"	110	104	2.93

Atom	x (Å)	y (Å)	z (Å)
N1	2.536	0.415	0.000
C2	1.334	-0.422	0.000
C3	0.000	0.329	0.000
C4	-1.210	-0.606	0.000
C5	-2.540	0.150	0.000
H6	2.511	1.029	0.806
H7	2.511	1.029	-0.806
H8	1.382	-1.077	0.875
H9	1.382	-1.077	-0.875
H10	-0.043	0.985	-0.878
H11	-0.043	0.985	0.878
H12	-1.160	-1.261	0.876
H13	-1.160	-1.261	-0.876
H14	-3.389	-0.536	0.000
H15	-2.625	0.789	0.882
H16	-2.625	0.789	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4642	2.5374	3.8824	5.0824	1.0142	1.0142	2.0797	2.0797	2.7837	2.7837	4.1516	4.1516	6.0010	5.2496	5.2496
C2	1.4642		1.5312	2.5507	3.9156	2.0351	2.0351	1.0947	1.0947	2.1560	2.1560	2.7736	2.7736	4.7248	4.2335	4.2335
C3	2.5374	1.5312		1.5295	2.5459	2.7289	2.7289	2.1574	2.1574	1.0968	1.0968	2.1550	2.1550	3.4981	2.8075	2.8075
C4	3.8824	2.5507	1.5295		1.5295	4.1440	4.1440	2.7755	2.7755	2.1599	2.1599	1.0952	1.0952	2.1805	2.1746	2.1746
C5	5.0824	3.9156	2.5459	1.5295		5.1900	5.1900	4.2008	4.2008	2.7751	2.7751	2.1593	2.1593	1.0920	1.0930	1.0930
H6	1.0142	2.0351	2.7289	4.1440	5.1900		1.6126	2.3915	2.9228	3.0602	2.5560	4.3278	4.6429	6.1578	5.1429	5.4125
H7	1.0142	2.0351	2.7289	4.1440	5.1900	1.6126		2.9228	2.3915	2.5560	3.0602	4.6429	4.3278	6.1578	5.4125	5.1429
H8	2.0797	1.0947	2.1574	2.7755	4.2008	2.3915	2.9228		1.7509	3.0593	2.5069	2.5480	3.0921	4.8805	4.4203	4.7569
H9	2.0797	1.0947	2.1574	2.7755	4.2008	2.9228	2.3915	1.7509		2.5069	3.0593	3.0921	2.5480	4.8805	4.7569	4.4203
H10	2.7837	2.1560	1.0968	2.1599	2.7751	3.0602	2.5560	3.0593	2.5069		1.7561	3.0614	2.5089	3.7792	3.1313	2.5896
H11	2.7837	2.1560	1.0968	2.1599	2.7751	2.5560	3.0602	2.5069	3.0593	1.7561		2.5089	3.0614	3.7792	2.5896	3.1313
H12	4.1516	2.7736	2.1550	1.0952	2.1593	4.3278	4.6429	2.5480	3.0921	3.0614	2.5089		1.7524	2.5027	2.5204	3.0732
H13	4.1516	2.7736	2.1550	1.0952	2.1593	4.6429	4.3278	3.0921	2.5480	2.5089	3.0614	1.7524		2.5027	3.0732	2.5204
H14	6.0010	4.7248	3.4981	2.1805	1.0920	6.1578	6.1578	4.8805	4.8805	3.7792	3.7792	2.5027	2.5027		1.7659	1.7659
H15	5.2496	4.2335	2.8075	2.1746	1.0930	5.1429	5.4125	4.4203	4.7569	3.1313	2.5896	2.5204	3.0732	1.7659		1.7645
H16	5.2496	4.2335	2.8075	2.1746	1.0930	5.4125	5.1429	4.7569	4.4203	2.5896	3.1313	3.0732	2.5204	1.7659	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.775	N1	C2	H8	107.853
N1	C2	H9	107.853	C2	N1	H6	109.048
C2	N1	H7	109.048	C2	C3	C4	112.894
C2	C3	H10	109.131	C2	C3	H11	109.131
C3	C2	H8	109.361	C3	C2	H9	109.361
C3	C4	C5	112.663	C3	C4	H12	109.260
C3	C4	H13	109.260	C4	C3	H10	109.552
C4	C3	H11	109.552	C4	C5	H14	111.469
C4	C5	H15	110.941	C4	C5	H16	110.941
C5	C4	H12	109.593	C5	C4	H13	109.593
H6	N1	H7	105.313	H8	C2	H9	106.208
H10	C3	H11	106.369	H12	C4	H13	106.268
H14	C5	H15	107.841	H14	C5	H16	107.841
H15	C5	H16	107.646

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

using model chemistry: CCD/6-31G(2df,p)

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(2df,p)

States and conformations

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