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	hartrees
Energy at 0K	-213.213673
Energy at 298.15K	-213.226383
Nuclear repulsion energy	185.876551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3348	0.12
2	A'	3196	3019	22.35
3	A'	3103	2930	53.55
4	A'	3101	2929	28.55
5	A'	3096	2924	1.14
6	A'	3077	2906	8.04
7	A'	1682	1588	22.14
8	A'	1539	1454	3.90
9	A'	1530	1445	0.36
10	A'	1517	1433	0.47
11	A'	1509	1426	0.22
12	A'	1432	1353	1.91
13	A'	1415	1336	8.02
14	A'	1389	1312	2.47
15	A'	1295	1223	5.28
16	A'	1168	1103	6.50
17	A'	1122	1060	8.25
18	A'	1098	1037	5.01
19	A'	1048	990	26.06
20	A'	934	882	55.03
21	A'	896	846	117.31
22	A'	432	408	4.20
23	A'	393	371	0.55
24	A'	179	169	1.91
25	A"	3640	3438	1.26
26	A"	3195	3018	31.04
27	A"	3162	2986	46.99
28	A"	3147	2973	1.40
29	A"	3124	2951	1.62
30	A"	1532	1447	6.27
31	A"	1410	1332	0.75
32	A"	1345	1270	0.30
33	A"	1323	1250	0.00
34	A"	1245	1176	0.02
35	A"	1057	998	0.62
36	A"	929	877	0.00
37	A"	793	749	0.38
38	A"	744	703	3.73
39	A"	297	280	46.33
40	A"	260	246	0.30
41	A"	126	119	0.08
42	A"	111	105	2.97

Atom	x (Å)	y (Å)	z (Å)
N1	2.535	0.400	0.000
C2	1.328	-0.427	0.000
C3	0.000	0.329	0.000
C4	-1.211	-0.600	0.000
C5	-2.533	0.163	0.000
H6	2.511	1.016	0.806
H7	2.511	1.016	-0.806
H8	1.371	-1.083	0.875
H9	1.371	-1.083	-0.875
H10	-0.040	0.984	-0.878
H11	-0.040	0.984	0.878
H12	-1.163	-1.255	0.876
H13	-1.163	-1.255	-0.876
H14	-3.388	-0.515	0.000
H15	-2.612	0.803	0.881
H16	-2.612	0.803	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4631	2.5361	3.8769	5.0731	1.0149	1.0149	2.0782	2.0782	2.7825	2.7825	4.1447	4.1447	5.9930	5.2379	5.2379
C2	1.4631		1.5285	2.5447	3.9056	2.0323	2.0323	1.0943	1.0943	2.1529	2.1529	2.7671	2.7671	4.7167	4.2211	4.2211
C3	2.5361	1.5285		1.5260	2.5380	2.7247	2.7247	2.1537	2.1537	1.0963	1.0963	2.1511	2.1511	3.4912	2.7975	2.7975
C4	3.8769	2.5447	1.5260		1.5262	4.1362	4.1362	2.7684	2.7684	2.1567	2.1567	1.0946	1.0946	2.1787	2.1699	2.1699
C5	5.0731	3.9056	2.5380	1.5262		5.1778	5.1778	4.1898	4.1898	2.7675	2.7675	2.1570	2.1570	1.0912	1.0919	1.0919
H6	1.0149	2.0323	2.7247	4.1362	5.1778		1.6123	2.3889	2.9205	3.0564	2.5515	4.3189	4.6344	6.1467	5.1279	5.3979
H7	1.0149	2.0323	2.7247	4.1362	5.1778	1.6123		2.9205	2.3889	2.5515	3.0564	4.6344	4.3189	6.1467	5.3979	5.1279
H8	2.0782	1.0943	2.1537	2.7684	4.1898	2.3889	2.9205		1.7506	3.0555	2.5024	2.5396	3.0849	4.8717	4.4069	4.7441
H9	2.0782	1.0943	2.1537	2.7684	4.1898	2.9205	2.3889	1.7506		2.5024	3.0555	3.0849	2.5396	4.8717	4.7441	4.4069
H10	2.7825	2.1529	1.0963	2.1567	2.7675	3.0564	2.5515	3.0555	2.5024		1.7561	3.0578	2.5047	3.7718	3.1221	2.5791
H11	2.7825	2.1529	1.0963	2.1567	2.7675	2.5515	3.0564	2.5024	3.0555	1.7561		2.5047	3.0578	3.7718	2.5791	3.1221
H12	4.1447	2.7671	2.1511	1.0946	2.1570	4.3189	4.6344	2.5396	3.0849	3.0578	2.5047		1.7519	2.5029	2.5165	3.0694
H13	4.1447	2.7671	2.1511	1.0946	2.1570	4.6344	4.3189	3.0849	2.5396	2.5047	3.0578	1.7519		2.5029	3.0694	2.5165
H14	5.9930	4.7167	3.4912	2.1787	1.0912	6.1467	6.1467	4.8717	4.8717	3.7718	3.7718	2.5029	2.5029		1.7644	1.7644
H15	5.2379	4.2211	2.7975	2.1699	1.0919	5.1279	5.3979	4.4069	4.7441	3.1221	2.5791	2.5165	3.0694	1.7644		1.7628
H16	5.2379	4.2211	2.7975	2.1699	1.0919	5.3979	5.1279	4.7441	4.4069	2.5791	3.1221	3.0694	2.5165	1.7644	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.914	N1	C2	H8	107.838
N1	C2	H9	107.838	C2	N1	H6	108.854
C2	N1	H7	108.854	C2	C3	C4	112.840
C2	C3	H10	109.104	C2	C3	H11	109.104
C3	C2	H8	109.285	C3	C2	H9	109.285
C3	C4	C5	112.509	C3	C4	H12	109.233
C3	C4	H13	109.233	C4	C3	H10	109.574
C4	C3	H11	109.574	C4	C5	H14	111.613
C4	C5	H15	110.864	C4	C5	H16	110.864
C5	C4	H12	109.682	C5	C4	H13	109.682
H6	N1	H7	105.189	H8	C2	H9	106.245
H10	C3	H11	106.440	H12	C4	H13	106.309
H14	C5	H15	107.844	H14	C5	H16	107.844
H15	C5	H16	107.648

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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