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	hartrees
Energy at 0K	-213.331155
Energy at 298.15K	-213.343781
HF Energy	-212.406303
Nuclear repulsion energy	186.234789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3354	0.84
2	A'	3163	3009	28.40
3	A'	3076	2927	65.94
4	A'	3072	2923	26.31
5	A'	3067	2919	7.99
6	A'	3049	2901	10.53
7	A'	1659	1579	21.16
8	A'	1520	1447	5.67
9	A'	1511	1438	1.02
10	A'	1498	1426	0.21
11	A'	1488	1416	0.24
12	A'	1417	1348	2.30
13	A'	1402	1334	9.40
14	A'	1376	1309	2.18
15	A'	1284	1222	2.31
16	A'	1157	1101	5.22
17	A'	1113	1059	13.72
18	A'	1090	1037	2.34
19	A'	1039	989	16.15
20	A'	924	880	28.65
21	A'	868	826	148.31
22	A'	428	408	4.86
23	A'	392	373	0.66
24	A'	177	168	2.33
25	A"	3619	3443	1.75
26	A"	3158	3005	41.62
27	A"	3131	2979	48.82
28	A"	3114	2963	3.35
29	A"	3091	2941	1.75
30	A"	1515	1441	7.44
31	A"	1397	1330	0.80
32	A"	1337	1272	0.35
33	A"	1312	1248	0.01
34	A"	1235	1175	0.00
35	A"	1050	999	0.57
36	A"	921	877	0.00
37	A"	788	750	0.32
38	A"	741	705	2.52
39	A"	274	261	44.18
40	A"	253	241	0.45
41	A"	122	116	0.00
42	A"	105	100	3.04

Atom	x (Å)	y (Å)	z (Å)
N1	2.527	0.392	0.000
C2	1.322	-0.430	0.000
C3	0.000	0.328	0.000
C4	-1.210	-0.595	0.000
C5	-2.527	0.171	0.000
H6	2.535	0.997	0.810
H7	2.535	0.997	-0.810
H8	1.360	-1.084	0.873
H9	1.360	-1.084	-0.873
H10	-0.037	0.980	-0.878
H11	-0.037	0.980	0.878
H12	-1.166	-1.246	0.875
H13	-1.166	-1.246	-0.875
H14	-3.380	-0.505	0.000
H15	-2.603	0.809	0.880
H16	-2.603	0.809	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4589	2.5280	3.8655	5.0587	1.0112	1.0112	2.0739	2.0739	2.7732	2.7732	4.1334	4.1334	5.9749	5.2223	5.2223
C2	1.4589		1.5245	2.5379	3.8957	2.0409	2.0409	1.0911	1.0911	2.1464	2.1464	2.7605	2.7605	4.7028	4.2098	4.2098
C3	2.5280	1.5245		1.5221	2.5316	2.7441	2.7441	2.1464	2.1464	1.0937	1.0937	2.1455	2.1455	3.4813	2.7900	2.7900
C4	3.8655	2.5379	1.5221		1.5229	4.1494	4.1494	2.7588	2.7588	2.1508	2.1508	1.0921	1.0921	2.1715	2.1645	2.1645
C5	5.0587	3.8957	2.5316	1.5229		5.1922	5.1922	4.1770	4.1770	2.7609	2.7609	2.1512	2.1512	1.0889	1.0896	1.0896
H6	1.0112	2.0409	2.7441	4.1494	5.1922		1.6207	2.3899	2.9228	3.0765	2.5730	4.3277	4.6439	6.1563	5.1424	5.4128
H7	1.0112	2.0409	2.7441	4.1494	5.1922	1.6207		2.9228	2.3899	2.5730	3.0765	4.6439	4.3277	6.1563	5.4128	5.1424
H8	2.0739	1.0911	2.1464	2.7588	4.1770	2.3899	2.9228		1.7466	3.0458	2.4922	2.5312	3.0765	4.8548	4.3925	4.7296
H9	2.0739	1.0911	2.1464	2.7588	4.1770	2.9228	2.3899	1.7466		2.4922	3.0458	3.0765	2.5312	4.8548	4.7296	4.3925
H10	2.7732	2.1464	1.0937	2.1508	2.7609	3.0765	2.5730	3.0458	2.4922		1.7552	3.0498	2.4956	3.7618	3.1155	2.5722
H11	2.7732	2.1464	1.0937	2.1508	2.7609	2.5730	3.0765	2.4922	3.0458	1.7552		2.4956	3.0498	3.7618	2.5722	3.1155
H12	4.1334	2.7605	2.1455	1.0921	2.1512	4.3277	4.6439	2.5312	3.0765	3.0498	2.4956		1.7508	2.4938	2.5080	3.0614
H13	4.1334	2.7605	2.1455	1.0921	2.1512	4.6439	4.3277	3.0765	2.5312	2.4956	3.0498	1.7508		2.4938	3.0614	2.5080
H14	5.9749	4.7028	3.4813	2.1715	1.0889	6.1563	6.1563	4.8548	4.8548	3.7618	3.7618	2.4938	2.4938		1.7620	1.7620
H15	5.2223	4.2098	2.7900	2.1645	1.0896	5.1424	5.4128	4.3925	4.7296	3.1155	2.5722	2.5080	3.0614	1.7620		1.7605
H16	5.2223	4.2098	2.7900	2.1645	1.0896	5.4128	5.1424	4.7296	4.3925	2.5722	3.1155	3.0614	2.5080	1.7620	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.825	N1	C2	H8	107.969
N1	C2	H9	107.969	C2	N1	H6	110.100
C2	N1	H7	110.100	C2	C3	C4	112.820
C2	C3	H10	109.021	C2	C3	H11	109.021
C3	C2	H8	109.167	C3	C2	H9	109.167
C3	C4	C5	112.485	C3	C4	H12	109.209
C3	C4	H13	109.209	C4	C3	H10	109.531
C4	C3	H11	109.531	C4	C5	H14	111.408
C4	C5	H15	110.804	C4	C5	H16	110.804
C5	C4	H12	109.597	C5	C4	H13	109.597
H6	N1	H7	106.524	H8	C2	H9	106.329
H10	C3	H11	106.730	H12	C4	H13	106.565
H14	C5	H15	107.955	H14	C5	H16	107.955
H15	C5	H16	107.772

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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