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	hartrees
Energy at 0K	-212.711745
Energy at 298.15K	-212.724186
Nuclear repulsion energy	181.894265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3377	0.81
2	A'	3117	3002	53.44
3	A'	3039	2927	68.42
4	A'	3020	2908	32.84
5	A'	3013	2902	53.36
6	A'	3006	2895	16.23
7	A'	1715	1651	30.91
8	A'	1545	1488	8.61
9	A'	1536	1479	1.99
10	A'	1527	1470	0.06
11	A'	1522	1466	0.80
12	A'	1456	1403	5.14
13	A'	1421	1369	3.92
14	A'	1413	1361	2.95
15	A'	1325	1276	1.36
16	A'	1149	1106	8.68
17	A'	1081	1041	10.88
18	A'	1073	1033	2.28
19	A'	1001	964	19.30
20	A'	909	875	7.65
21	A'	730	703	294.99
22	A'	420	404	7.80
23	A'	384	370	0.54
24	A'	178	171	2.60
25	A"	3633	3499	0.23
26	A"	3117	3002	111.51
27	A"	3107	2993	39.16
28	A"	3076	2963	23.26
29	A"	3055	2942	3.11
30	A"	1542	1485	8.76
31	A"	1388	1337	0.19
32	A"	1340	1290	0.11
33	A"	1328	1279	0.31
34	A"	1269	1222	0.08
35	A"	1054	1015	0.22
36	A"	941	906	0.17
37	A"	810	780	0.61
38	A"	749	721	3.85
39	A"	240	232	62.03
40	A"	230	222	2.76
41	A"	115	110	0.02
42	A"	98	94	3.91

Atom	x (Å)	y (Å)	z (Å)
N1	2.595	0.362	0.000
C2	1.344	-0.465	0.000
C3	0.000	0.339	0.000
C4	-1.258	-0.586	0.000
C5	-2.595	0.221	0.000
H6	2.704	0.932	0.843
H7	2.704	0.932	-0.843
H8	1.382	-1.119	0.890
H9	1.382	-1.119	-0.890
H10	-0.025	0.998	-0.894
H11	-0.025	0.998	0.894
H12	-1.221	-1.244	0.892
H13	-1.221	-1.244	-0.892
H14	-3.470	-0.455	0.000
H15	-2.658	0.867	0.895
H16	-2.658	0.867	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4997	2.5950	3.9681	5.1921	1.0234	1.0234	2.1116	2.1116	2.8400	2.8400	4.2356	4.2356	6.1200	5.3525	5.3525
C2	1.4997		1.5656	2.6048	3.9981	2.1241	2.1241	1.1060	1.1060	2.1931	2.1931	2.8254	2.8254	4.8141	4.3114	4.3114
C3	2.5950	1.5656		1.5617	2.5979	2.8942	2.8942	2.1978	2.1978	1.1105	1.1105	2.1895	2.1895	3.5600	2.8540	2.8540
C4	3.9681	2.6048	1.5617		1.5615	4.3263	4.3263	2.8372	2.8372	2.1973	2.1973	1.1090	1.1090	2.2160	2.2073	2.2073
C5	5.1921	3.9981	2.5979	1.5615		5.4132	5.4132	4.2906	4.2906	2.8301	2.8301	2.1974	2.1974	1.1054	1.1059	1.1059
H6	1.0234	2.1241	2.8942	4.3263	5.4132		1.6867	2.4407	2.9935	3.2359	2.7305	4.4887	4.8122	6.3844	5.3630	5.6375
H7	1.0234	2.1241	2.8942	4.3263	5.4132	1.6867		2.9935	2.4407	2.7305	3.2359	4.8122	4.4887	6.3844	5.6375	5.3630
H8	2.1116	1.1060	2.1978	2.8372	4.2906	2.4407	2.9935		1.7809	3.1057	2.5419	2.6066	3.1577	4.9782	4.5023	4.8434
H9	2.1116	1.1060	2.1978	2.8372	4.2906	2.9935	2.4407	1.7809		2.5419	3.1057	3.1577	2.6066	4.9782	4.8434	4.5023
H10	2.8400	2.1931	1.1105	2.1973	2.8301	3.2359	2.7305	3.1057	2.5419		1.7878	3.1058	2.5411	3.8444	3.1861	2.6364
H11	2.8400	2.1931	1.1105	2.1973	2.8301	2.7305	3.2359	2.5419	3.1057	1.7878		2.5411	3.1058	3.8444	2.6364	3.1861
H12	4.2356	2.8254	2.1895	1.1090	2.1974	4.4887	4.8122	2.6066	3.1577	3.1058	2.5411		1.7837	2.5449	2.5538	3.1169
H13	4.2356	2.8254	2.1895	1.1090	2.1974	4.8122	4.4887	3.1577	2.6066	2.5411	3.1058	1.7837		2.5449	3.1169	2.5538
H14	6.1200	4.8141	3.5600	2.2160	1.1054	6.3844	6.3844	4.9782	4.9782	3.8444	3.8444	2.5449	2.5449		1.7912	1.7912
H15	5.3525	4.3114	2.8540	2.2073	1.1059	5.3630	5.6375	4.5023	4.8434	3.1861	2.6364	2.5538	3.1169	1.7912		1.7902
H16	5.3525	4.3114	2.8540	2.2073	1.1059	5.6375	5.3630	4.8434	4.5023	2.6364	3.1861	3.1169	2.5538	1.7912	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.662	N1	C2	H8	107.299
N1	C2	H9	107.299	C2	N1	H6	113.325
C2	N1	H7	113.325	C2	C3	C4	112.798
C2	C3	H10	108.877	C2	C3	H11	108.877
C3	C2	H8	109.500	C3	C2	H9	109.500
C3	C4	C5	112.572	C3	C4	H12	108.951
C3	C4	H13	108.951	C4	C3	H10	109.464
C4	C3	H11	109.464	C4	C5	H14	111.235
C4	C5	H15	110.523	C4	C5	H16	110.523
C5	C4	H12	109.575	C5	C4	H13	109.575
H6	N1	H7	110.992	H8	C2	H9	107.241
H10	C3	H11	107.200	H12	C4	H13	107.060
H14	C5	H15	108.194	H14	C5	H16	108.194
H15	C5	H16	108.066

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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