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	hartrees
Energy at 0K	-213.029188
Energy at 298.15K	-213.041972
Nuclear repulsion energy	185.676465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3302	0.31
2	A'	3193	3008	30.00
3	A'	3102	2923	46.98
4	A'	3102	2923	37.86
5	A'	3092	2914	11.04
6	A'	3072	2895	13.58
7	A'	1727	1627	26.29
8	A'	1575	1484	4.75
9	A'	1564	1474	0.38
10	A'	1554	1465	0.65
11	A'	1548	1459	0.41
12	A'	1473	1388	2.70
13	A'	1453	1369	6.38
14	A'	1419	1337	4.31
15	A'	1323	1247	5.02
16	A'	1187	1118	7.65
17	A'	1132	1067	6.05
18	A'	1113	1049	6.26
19	A'	1064	1003	38.02
20	A'	950	895	69.52
21	A'	916	863	124.25
22	A'	441	415	5.56
23	A'	402	379	0.44
24	A'	186	175	2.53
25	A"	3605	3397	0.02
26	A"	3191	3006	41.47
27	A"	3159	2977	56.37
28	A"	3142	2960	8.60
29	A"	3117	2937	3.70
30	A"	1566	1475	7.09
31	A"	1430	1348	1.13
32	A"	1370	1291	0.30
33	A"	1351	1273	0.04
34	A"	1278	1204	0.01
35	A"	1078	1015	0.60
36	A"	951	896	0.01
37	A"	811	764	0.58
38	A"	755	712	3.42
39	A"	312	294	58.05
40	A"	264	248	0.18
41	A"	128	121	0.10
42	A"	113	106	3.54

Atom	x (Å)	y (Å)	z (Å)
N1	2.536	0.404	0.000
C2	1.330	-0.427	0.000
C3	0.000	0.326	0.000
C4	-1.213	-0.599	0.000
C5	-2.536	0.161	0.000
H6	2.520	1.019	0.813
H7	2.520	1.019	-0.813
H8	1.378	-1.082	0.877
H9	1.378	-1.082	-0.877
H10	-0.040	0.983	-0.880
H11	-0.040	0.983	0.880
H12	-1.166	-1.255	0.878
H13	-1.166	-1.255	-0.878
H14	-3.390	-0.522	0.000
H15	-2.617	0.800	0.884
H16	-2.617	0.800	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4645	2.5373	3.8811	5.0775	1.0193	1.0193	2.0778	2.0778	2.7828	2.7828	4.1504	4.1504	5.9976	5.2437	5.2437
C2	1.4645		1.5278	2.5489	3.9097	2.0409	2.0409	1.0961	1.0961	2.1529	2.1529	2.7721	2.7721	4.7203	4.2268	4.2268
C3	2.5373	1.5278		1.5252	2.5409	2.7368	2.7368	2.1566	2.1566	1.0987	1.0987	2.1512	2.1512	3.4940	2.8030	2.8030
C4	3.8811	2.5489	1.5252		1.5248	4.1487	4.1487	2.7785	2.7785	2.1567	2.1567	1.0969	1.0969	2.1775	2.1701	2.1701
C5	5.0775	3.9097	2.5409	1.5248		5.1916	5.1916	4.1992	4.1992	2.7711	2.7711	2.1565	2.1565	1.0936	1.0940	1.0940
H6	1.0193	2.0409	2.7368	4.1487	5.1916		1.6257	2.3915	2.9277	3.0687	2.5606	4.3310	4.6487	6.1608	5.1422	5.4144
H7	1.0193	2.0409	2.7368	4.1487	5.1916	1.6257		2.9277	2.3915	2.5606	3.0687	4.6487	4.3310	6.1608	5.4144	5.1422
H8	2.0778	1.0961	2.1566	2.7785	4.1992	2.3915	2.9277		1.7545	3.0595	2.5047	2.5502	3.0956	4.8802	4.4169	4.7550
H9	2.0778	1.0961	2.1566	2.7785	4.1992	2.9277	2.3915	1.7545		2.5047	3.0595	3.0956	2.5502	4.8802	4.7550	4.4169
H10	2.7828	2.1529	1.0987	2.1567	2.7711	3.0687	2.5606	3.0595	2.5047		1.7596	3.0599	2.5050	3.7763	3.1285	2.5840
H11	2.7828	2.1529	1.0987	2.1567	2.7711	2.5606	3.0687	2.5047	3.0595	1.7596		2.5050	3.0599	3.7763	2.5840	3.1285
H12	4.1504	2.7721	2.1512	1.0969	2.1565	4.3310	4.6487	2.5502	3.0956	3.0599	2.5050		1.7551	2.5003	2.5163	3.0714
H13	4.1504	2.7721	2.1512	1.0969	2.1565	4.6487	4.3310	3.0956	2.5502	2.5050	3.0599	1.7551		2.5003	3.0714	2.5163
H14	5.9976	4.7203	3.4940	2.1775	1.0936	6.1608	6.1608	4.8802	4.8802	3.7763	3.7763	2.5003	2.5003		1.7684	1.7684
H15	5.2437	4.2268	2.8030	2.1701	1.0940	5.1422	5.4144	4.4169	4.7550	3.1285	2.5840	2.5163	3.0714	1.7684		1.7675
H16	5.2437	4.2268	2.8030	2.1701	1.0940	5.4144	5.1422	4.7550	4.4169	2.5840	3.1285	3.0714	2.5163	1.7684	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.967	N1	C2	H8	107.603
N1	C2	H9	107.603	C2	N1	H6	109.195
C2	N1	H7	109.195	C2	C3	C4	113.209
C2	C3	H10	109.015	C2	C3	H11	109.015
C3	C2	H8	109.452	C3	C2	H9	109.452
C3	C4	C5	112.837	C3	C4	H12	109.160
C3	C4	H13	109.160	C4	C3	H10	109.487
C4	C3	H11	109.487	C4	C5	H14	111.476
C4	C5	H15	110.853	C4	C5	H16	110.853
C5	C4	H12	109.604	C5	C4	H13	109.604
H6	N1	H7	105.768	H8	C2	H9	106.324
H10	C3	H11	106.399	H12	C4	H13	106.260
H14	C5	H15	107.874	H14	C5	H16	107.874
H15	C5	H16	107.758

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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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