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	hartrees
Energy at 0K	-38.679357
Energy at 298.15K	-38.691982
Nuclear repulsion energy	107.547545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3317	0.79
2	A'	3177	3016	44.05
3	A'	3096	2939	66.72
4	A'	3086	2930	20.67
5	A'	3079	2924	41.61
6	A'	3066	2911	25.09
7	A'	1703	1617	22.88
8	A'	1533	1455	7.51
9	A'	1524	1447	0.59
10	A'	1516	1439	0.67
11	A'	1511	1435	0.39
12	A'	1446	1373	5.36
13	A'	1437	1365	5.46
14	A'	1396	1325	5.26
15	A'	1295	1229	7.12
16	A'	1169	1110	8.01
17	A'	1109	1053	13.65
18	A'	1099	1043	2.52
19	A'	1052	999	30.06
20	A'	940	892	110.71
21	A'	910	864	55.31
22	A'	426	404	5.74
23	A'	391	372	0.73
24	A'	177	168	2.86
25	A"	3598	3416	0.00
26	A"	3180	3019	89.82
27	A"	3163	3003	59.08
28	A"	3146	2987	9.72
29	A"	3119	2962	4.97
30	A"	1530	1452	8.45
31	A"	1410	1338	1.36
32	A"	1359	1290	0.22
33	A"	1331	1263	0.00
34	A"	1242	1179	0.00
35	A"	1065	1011	1.29
36	A"	931	884	0.01
37	A"	792	751	0.76
38	A"	734	697	4.20
39	A"	280	266	64.37
40	A"	246	234	0.16
41	A"	124	118	0.01
42	A"	112	107	3.98

Atom	x (Å)	y (Å)	z (Å)
N1	2.566	0.406	0.000
C2	1.342	-0.437	0.000
C3	0.000	0.331	0.000
C4	-1.226	-0.608	0.000
C5	-2.562	0.169	0.000
H6	2.530	1.028	0.816
H7	2.530	1.028	-0.816
H8	1.393	-1.094	0.888
H9	1.393	-1.094	-0.888
H10	-0.041	0.990	-0.891
H11	-0.041	0.990	0.891
H12	-1.178	-1.267	0.889
H13	-1.178	-1.267	-0.889
H14	-3.427	-0.519	0.000
H15	-2.637	0.816	0.894
H16	-2.637	0.816	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4864	2.5673	3.9254	5.1335	1.0269	1.0269	2.1020	2.1020	2.8164	2.8164	4.1959	4.1959	6.0637	5.2949	5.2949
C2	1.4864		1.5466	2.5737	3.9509	2.0551	2.0551	1.1062	1.1062	2.1782	2.1782	2.7979	2.7979	4.7695	4.2662	4.2662
C3	2.5673	1.5466		1.5443	2.5669	2.7479	2.7479	2.1819	2.1819	1.1092	1.1092	2.1748	2.1748	3.5303	2.8258	2.8258
C4	3.9254	2.5737	1.5443		1.5459	4.1769	4.1769	2.8075	2.8075	2.1802	2.1802	1.1072	1.1072	2.2026	2.1948	2.1948
C5	5.1335	3.9509	2.5669	1.5459		5.2274	5.2274	4.2455	4.2455	2.7970	2.7970	2.1835	2.1835	1.1050	1.1054	1.1054
H6	1.0269	2.0551	2.7479	4.1769	5.2274		1.6326	2.4089	2.9502	3.0861	2.5718	4.3606	4.6816	6.2076	5.1711	5.4459
H7	1.0269	2.0551	2.7479	4.1769	5.2274	1.6326		2.9502	2.4089	2.5718	3.0861	4.6816	4.3606	6.2076	5.4459	5.1711
H8	2.1020	1.1062	2.1819	2.8075	4.2455	2.4089	2.9502		1.7769	3.0931	2.5298	2.5762	3.1298	4.9342	4.4592	4.8021
H9	2.1020	1.1062	2.1819	2.8075	4.2455	2.9502	2.4089	1.7769		2.5298	3.0931	3.1298	2.5762	4.9342	4.8021	4.4592
H10	2.8164	2.1782	1.1092	2.1802	2.7970	3.0861	2.5718	3.0931	2.5298		1.7824	3.0910	2.5269	3.8123	3.1550	2.6017
H11	2.8164	2.1782	1.1092	2.1802	2.7970	2.5718	3.0861	2.5298	3.0931	1.7824		2.5269	3.0910	3.8123	2.6017	3.1550
H12	4.1959	2.7979	2.1748	1.1072	2.1835	4.3606	4.6816	2.5762	3.1298	3.0910	2.5269		1.7779	2.5312	2.5427	3.1052
H13	4.1959	2.7979	2.1748	1.1072	2.1835	4.6816	4.3606	3.1298	2.5762	2.5269	3.0910	1.7779		2.5312	3.1052	2.5427
H14	6.0637	4.7695	3.5303	2.2026	1.1050	6.2076	6.2076	4.9342	4.9342	3.8123	3.8123	2.5312	2.5312		1.7897	1.7897
H15	5.2949	4.2662	2.8258	2.1948	1.1054	5.1711	5.4459	4.4592	4.8021	3.1550	2.6017	2.5427	3.1052	1.7897		1.7870
H16	5.2949	4.2662	2.8258	2.1948	1.1054	5.4459	5.1711	4.8021	4.4592	2.6017	3.1550	3.1052	2.5427	1.7897	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.642	N1	C2	H8	107.431
N1	C2	H9	107.431	C2	N1	H6	108.316
C2	N1	H7	108.316	C2	C3	C4	112.750
C2	C3	H10	109.094	C2	C3	H11	109.094
C3	C2	H8	109.550	C3	C2	H9	109.550
C3	C4	C5	112.333	C3	C4	H12	109.098
C3	C4	H13	109.098	C4	C3	H10	109.404
C4	C3	H11	109.404	C4	C5	H14	111.297
C4	C5	H15	110.655	C4	C5	H16	110.655
C5	C4	H12	109.670	C5	C4	H13	109.670
H6	N1	H7	105.301	H8	C2	H9	106.864
H10	C3	H11	106.924	H12	C4	H13	106.815
H14	C5	H15	108.126	H14	C5	H16	108.126
H15	C5	H16	107.859

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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