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	hartrees
Energy at 0K	-211.625522
Energy at 298.15K	-211.638258
Nuclear repulsion energy	183.527281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3241	2.03
2	A'	3154	2990	31.07
3	A'	3088	2927	51.34
4	A'	3080	2920	23.69
5	A'	3077	2917	9.48
6	A'	3059	2900	9.20
7	A'	1759	1668	17.59
8	A'	1607	1523	4.62
9	A'	1596	1513	1.34
10	A'	1585	1503	0.19
11	A'	1578	1496	0.58
12	A'	1493	1415	3.42
13	A'	1430	1356	2.25
14	A'	1427	1353	2.05
15	A'	1348	1277	1.08
16	A'	1169	1108	6.14
17	A'	1084	1028	9.86
18	A'	1049	994	3.52
19	A'	994	942	32.86
20	A'	915	868	2.20
21	A'	807	765	236.22
22	A'	430	408	5.55
23	A'	397	376	0.28
24	A'	182	173	2.48
25	A"	3520	3337	1.44
26	A"	3157	2993	59.38
27	A"	3140	2977	36.02
28	A"	3119	2957	4.24
29	A"	3096	2935	1.65
30	A"	1603	1520	6.81
31	A"	1432	1358	1.81
32	A"	1394	1321	0.19
33	A"	1371	1300	0.00
34	A"	1296	1229	0.04
35	A"	1098	1041	0.63
36	A"	967	916	0.00
37	A"	818	775	0.99
38	A"	757	718	4.00
39	A"	314	297	62.39
40	A"	259	246	0.05
41	A"	129	122	0.86
42	A"	113	107	2.68

Atom	x (Å)	y (Å)	z (Å)
N1	2.574	0.382	0.000
C2	1.336	-0.457	0.000
C3	0.000	0.333	0.000
C4	-1.239	-0.595	0.000
C5	-2.568	0.201	0.000
H6	2.603	0.978	0.833
H7	2.603	0.978	-0.833
H8	1.373	-1.104	0.884
H9	1.373	-1.104	-0.884
H10	-0.031	0.982	-0.887
H11	-0.031	0.982	0.887
H12	-1.199	-1.244	0.884
H13	-1.199	-1.244	-0.884
H14	-3.432	-0.473	0.000
H15	-2.627	0.840	0.888
H16	-2.627	0.840	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4956	2.5745	3.9360	5.1456	1.0241	1.0241	2.1052	2.1052	2.8163	2.8163	4.2028	4.2028	6.0662	5.2964	5.2964
C2	1.4956		1.5523	2.5786	3.9598	2.0874	2.0874	1.0960	1.0960	2.1739	2.1739	2.7980	2.7980	4.7678	4.2639	4.2639
C3	2.5745	1.5523		1.5479	2.5718	2.8080	2.8080	2.1754	2.1754	1.0991	1.0991	2.1697	2.1697	3.5249	2.8194	2.8194
C4	3.9360	2.5786	1.5479		1.5501	4.2340	4.2340	2.8042	2.8042	2.1754	2.1754	1.0977	1.0977	2.1962	2.1857	2.1857
C5	5.1456	3.9598	2.5718	1.5501		5.2953	5.2953	4.2454	4.2454	2.7990	2.7990	2.1789	2.1789	1.0954	1.0956	1.0956
H6	1.0241	2.0874	2.8080	4.2340	5.2953		1.6655	2.4182	2.9652	3.1454	2.6345	4.4041	4.7266	6.2621	5.2324	5.5079
H7	1.0241	2.0874	2.8080	4.2340	5.2953	1.6655		2.9652	2.4182	2.6345	3.1454	4.7266	4.4041	6.2621	5.5079	5.2324
H8	2.1052	1.0960	2.1754	2.8042	4.2454	2.4182	2.9652		1.7681	3.0754	2.5146	2.5762	3.1247	4.9262	4.4481	4.7881
H9	2.1052	1.0960	2.1754	2.8042	4.2454	2.9652	2.4182	1.7681		2.5146	3.0754	3.1247	2.5762	4.9262	4.7881	4.4481
H10	2.8163	2.1739	1.0991	2.1754	2.7990	3.1454	2.6345	3.0754	2.5146		1.7731	3.0752	2.5142	3.8036	3.1482	2.6002
H11	2.8163	2.1739	1.0991	2.1754	2.7990	2.6345	3.1454	2.5146	3.0754	1.7731		2.5142	3.0752	3.8036	2.6002	3.1482
H12	4.2028	2.7980	2.1697	1.0977	2.1789	4.4041	4.7266	2.5762	3.1247	3.0752	2.5142		1.7684	2.5222	2.5270	3.0866
H13	4.2028	2.7980	2.1697	1.0977	2.1789	4.7266	4.4041	3.1247	2.5762	2.5142	3.0752	1.7684		2.5222	3.0866	2.5270
H14	6.0662	4.7678	3.5249	2.1962	1.0954	6.2621	6.2621	4.9262	4.9262	3.8036	3.8036	2.5222	2.5222		1.7777	1.7777
H15	5.2964	4.2639	2.8194	2.1857	1.0956	5.2324	5.5079	4.4481	4.7881	3.1482	2.6002	2.5270	3.0866	1.7777		1.7763
H16	5.2964	4.2639	2.8194	2.1857	1.0956	5.5079	5.2324	4.7881	4.4481	2.6002	3.1482	3.0866	2.5270	1.7777	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.262	N1	C2	H8	107.645
N1	C2	H9	107.645	C2	N1	H6	110.472
C2	N1	H7	110.472	C2	C3	C4	112.560
C2	C3	H10	108.950	C2	C3	H11	108.950
C3	C2	H8	109.243	C3	C2	H9	109.243
C3	C4	C5	112.230	C3	C4	H12	109.009
C3	C4	H13	109.009	C4	C3	H10	109.364
C4	C3	H11	109.364	C4	C5	H14	111.070
C4	C5	H15	110.226	C4	C5	H16	110.226
C5	C4	H12	109.573	C5	C4	H13	109.573
H6	N1	H7	108.806	H8	C2	H9	107.530
H10	C3	H11	107.525	H12	C4	H13	107.320
H14	C5	H15	108.461	H14	C5	H16	108.461
H15	C5	H16	108.323

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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

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