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	hartrees
Energy at 0K	-38.743699
Energy at 298.15K	-38.756329
Nuclear repulsion energy	108.040792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3320	2.14
2	A'	3155	3006	42.37
3	A'	3072	2927	65.09
4	A'	3059	2915	10.38
5	A'	3058	2913	50.47
6	A'	3040	2896	21.72
7	A'	1719	1638	32.69
8	A'	1546	1473	6.87
9	A'	1535	1463	0.55
10	A'	1525	1453	0.68
11	A'	1520	1448	0.34
12	A'	1446	1378	2.94
13	A'	1428	1360	9.55
14	A'	1395	1329	5.64
15	A'	1295	1234	5.55
16	A'	1163	1108	9.09
17	A'	1105	1053	12.18
18	A'	1089	1038	4.43
19	A'	1043	994	38.44
20	A'	936	891	126.78
21	A'	906	863	51.77
22	A'	428	408	5.47
23	A'	392	374	0.39
24	A'	180	172	2.94
25	A"	3586	3416	0.13
26	A"	3155	3006	71.68
27	A"	3136	2988	56.80
28	A"	3114	2967	10.83
29	A"	3090	2944	4.32
30	A"	1538	1466	8.21
31	A"	1411	1344	1.59
32	A"	1347	1284	0.34
33	A"	1326	1264	0.11
34	A"	1251	1192	0.01
35	A"	1054	1004	0.60
36	A"	928	884	0.12
37	A"	789	752	0.62
38	A"	725	690	2.04
39	A"	285	272	55.45
40	A"	248	237	0.56
41	A"	119	113	0.02
42	A"	101	96	3.68

Atom	x (Å)	y (Å)	z (Å)
N1	2.559	0.403	0.000
C2	1.338	-0.434	0.000
C3	0.000	0.328	0.000
C4	-1.224	-0.603	0.000
C5	-2.556	0.169	0.000
H6	2.535	1.018	0.816
H7	2.535	1.018	-0.816
H8	1.386	-1.086	0.882
H9	1.386	-1.086	-0.882
H10	-0.037	0.982	-0.884
H11	-0.037	0.982	0.884
H12	-1.177	-1.256	0.882
H13	-1.177	-1.256	-0.882
H14	-3.414	-0.513	0.000
H15	-2.632	0.809	0.887
H16	-2.632	0.809	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4803	2.5604	3.9150	5.1207	1.0218	1.0218	2.0906	2.0906	2.8030	2.8030	4.1821	4.1821	6.0428	5.2824	5.2824
C2	1.4803		1.5403	2.5683	3.9408	2.0506	2.0506	1.0975	1.0975	2.1631	2.1631	2.7894	2.7894	4.7527	4.2541	4.2541
C3	2.5604	1.5403		1.5379	2.5610	2.7507	2.7507	2.1678	2.1678	1.1004	1.1004	2.1615	2.1615	3.5158	2.8188	2.8188
C4	3.9150	2.5683	1.5379		1.5387	4.1740	4.1740	2.7976	2.7976	2.1687	2.1687	1.0987	1.0987	2.1910	2.1817	2.1817
C5	5.1207	3.9408	2.5610	1.5387		5.2252	5.2252	4.2300	4.2300	2.7912	2.7912	2.1697	2.1697	1.0956	1.0962	1.0962
H6	1.0218	2.0506	2.7507	4.1740	5.2252		1.6315	2.3980	2.9371	3.0829	2.5727	4.3533	4.6722	6.1962	5.1718	5.4443
H7	1.0218	2.0506	2.7507	4.1740	5.2252	1.6315		2.9371	2.3980	2.5727	3.0829	4.6722	4.3533	6.1962	5.4443	5.1718
H8	2.0906	1.0975	2.1678	2.7976	4.2300	2.3980	2.9371		1.7631	3.0694	2.5105	2.5690	3.1161	4.9137	4.4429	4.7818
H9	2.0906	1.0975	2.1678	2.7976	4.2300	2.9371	2.3980	1.7631		2.5105	3.0694	3.1161	2.5690	4.9137	4.7818	4.4429
H10	2.8030	2.1631	1.1004	2.1687	2.7912	3.0829	2.5727	3.0694	2.5105		1.7686	3.0706	2.5116	3.7976	3.1469	2.6013
H11	2.8030	2.1631	1.1004	2.1687	2.7912	2.5727	3.0829	2.5105	3.0694	1.7686		2.5116	3.0706	3.7976	2.6013	3.1469
H12	4.1821	2.7894	2.1615	1.0987	2.1697	4.3533	4.6722	2.5690	3.1161	3.0706	2.5116		1.7643	2.5161	2.5257	3.0834
H13	4.1821	2.7894	2.1615	1.0987	2.1697	4.6722	4.3533	3.1161	2.5690	2.5116	3.0706	1.7643		2.5161	3.0834	2.5257
H14	6.0428	4.7527	3.5158	2.1910	1.0956	6.1962	6.1962	4.9137	4.9137	3.7976	3.7976	2.5161	2.5161		1.7732	1.7732
H15	5.2824	4.2541	2.8188	2.1817	1.0962	5.1718	5.4443	4.4429	4.7818	3.1469	2.6013	2.5257	3.0834	1.7732		1.7731
H16	5.2824	4.2541	2.8188	2.1817	1.0962	5.4443	5.1718	4.7818	4.4429	2.6013	3.1469	3.0834	2.5257	1.7732	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.898	N1	C2	H8	107.456
N1	C2	H9	107.456	C2	N1	H6	108.691
C2	N1	H7	108.691	C2	C3	C4	113.096
C2	C3	H10	108.850	C2	C3	H11	108.850
C3	C2	H8	109.386	C3	C2	H9	109.386
C3	C4	C5	112.690	C3	C4	H12	108.995
C3	C4	H13	108.995	C4	C3	H10	109.454
C4	C3	H11	109.454	C4	C5	H14	111.441
C4	C5	H15	110.662	C4	C5	H16	110.662
C5	C4	H12	109.580	C5	C4	H13	109.580
H6	N1	H7	105.941	H8	C2	H9	106.876
H10	C3	H11	106.948	H12	C4	H13	106.826
H14	C5	H15	107.999	H14	C5	H16	107.999
H15	C5	H16	107.949

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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