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	hartrees
Energy at 0K	-210.122793
Energy at 298.15K	-210.135164
Nuclear repulsion energy	180.850562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3439	3.97
2	A'	3427	3427	22.37
3	A'	3306	3306	8.52
4	A'	3300	3300	7.07
5	A'	3294	3294	0.86
6	A'	3277	3277	3.69
7	A'	1882	1882	3.70
8	A'	1701	1701	0.11
9	A'	1691	1691	0.21
10	A'	1673	1673	0.33
11	A'	1659	1659	0.55
12	A'	1590	1590	0.17
13	A'	1564	1564	4.11
14	A'	1505	1505	1.06
15	A'	1409	1409	29.95
16	A'	1293	1293	13.84
17	A'	1198	1198	7.20
18	A'	1154	1154	0.95
19	A'	1131	1131	8.04
20	A'	1026	1026	21.33
21	A'	984	984	0.85
22	A'	432	432	4.80
23	A'	404	404	0.04
24	A'	188	188	2.07
25	A"	3602	3602	27.95
26	A"	3439	3439	6.14
27	A"	3409	3409	11.60
28	A"	3403	3403	0.32
29	A"	3392	3392	0.30
30	A"	1690	1690	1.34
31	A"	1523	1523	1.39
32	A"	1437	1437	0.13
33	A"	1419	1419	0.04
34	A"	1348	1348	0.00
35	A"	1146	1146	1.73
36	A"	996	996	0.22
37	A"	846	846	0.72
38	A"	778	778	2.75
39	A"	303	303	46.07
40	A"	233	233	0.01
41	A"	108	108	2.48
42	A"	103	103	0.41

Atom	x (Å)	y (Å)	z (Å)
N1	2.622	0.429	0.000
C2	1.366	-0.446	0.000
C3	0.000	0.341	0.000
C4	-1.238	-0.625	0.000
C5	-2.599	0.152	0.000
H6	2.463	1.097	0.824
H7	2.463	1.097	-0.824
H8	1.415	-1.103	0.902
H9	1.415	-1.103	-0.902
H10	-0.044	1.001	-0.898
H11	-0.044	1.001	0.898
H12	-1.189	-1.284	0.897
H13	-1.189	-1.284	-0.897
H14	-3.455	-0.556	0.000
H15	-2.681	0.799	0.901
H16	-2.681	0.799	-0.901

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5307	2.6230	4.0010	5.2274	1.0718	1.0718	2.1486	2.1486	2.8706	2.8706	4.2734	4.2734	6.1559	5.3914	5.3914
C2	1.5307		1.5767	2.6102	4.0096	2.0643	2.0643	1.1166	1.1166	2.2113	2.2113	2.8347	2.8347	4.8222	4.3292	4.3292
C3	2.6230	1.5767		1.5704	2.6054	2.7045	2.7045	2.2139	2.2139	1.1153	1.1153	2.2047	2.2047	3.5696	2.8652	2.8652
C4	4.0010	2.6102	1.5704		1.5670	4.1639	4.1639	2.8427	2.8427	2.2079	2.2079	1.1146	1.1146	2.2179	2.2185	2.2185
C5	5.2274	4.0096	2.6054	1.5670		5.2140	5.2140	4.3010	4.3010	2.8373	2.8373	2.2038	2.2038	1.1117	1.1117	1.1117
H6	1.0718	2.0643	2.7045	4.1639	5.2140		1.6473	2.4376	2.9853	3.0429	2.5100	4.3599	4.6867	6.1991	5.1531	5.4334
H7	1.0718	2.0643	2.7045	4.1639	5.2140	1.6473		2.9853	2.4376	2.5100	3.0429	4.6867	4.3599	6.1991	5.4334	5.1531
H8	2.1486	1.1166	2.2139	2.8427	4.3010	2.4376	2.9853		1.8032	3.1298	2.5606	2.6104	3.1702	4.9829	4.5164	4.8627
H9	2.1486	1.1166	2.2139	2.8427	4.3010	2.9853	2.4376	1.8032		2.5606	3.1298	3.1702	2.6104	4.9829	4.8627	4.5164
H10	2.8706	2.2113	1.1153	2.2079	2.8373	3.0429	2.5100	3.1298	2.5606		1.7964	3.1235	2.5558	3.8553	3.1983	2.6445
H11	2.8706	2.2113	1.1153	2.2079	2.8373	2.5100	3.0429	2.5606	3.1298	1.7964		2.5558	3.1235	3.8553	2.6445	3.1983
H12	4.2734	2.8347	2.2047	1.1146	2.2038	4.3599	4.6867	2.6104	3.1702	3.1235	2.5558		1.7948	2.5436	2.5627	3.1305
H13	4.2734	2.8347	2.2047	1.1146	2.2038	4.6867	4.3599	3.1702	2.6104	2.5558	3.1235	1.7948		2.5436	3.1305	2.5627
H14	6.1559	4.8222	3.5696	2.2179	1.1117	6.1991	6.1991	4.9829	4.9829	3.8553	3.8553	2.5436	2.5436		1.8019	1.8019
H15	5.3914	4.3292	2.8652	2.2185	1.1117	5.1531	5.4334	4.5164	4.8627	3.1983	2.6445	2.5627	3.1305	1.8019		1.8012
H16	5.3914	4.3292	2.8652	2.2185	1.1117	5.4334	5.1531	4.8627	4.5164	2.6445	3.1983	3.1305	2.5627	1.8019	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.149	N1	C2	H8	107.486
N1	C2	H9	107.486	C2	N1	H6	103.566
C2	N1	H7	103.566	C2	C3	C4	112.076
C2	C3	H10	109.259	C2	C3	H11	109.259
C3	C2	H8	109.380	C3	C2	H9	109.380
C3	C4	C5	112.284	C3	C4	H12	109.219
C3	C4	H13	109.219	C4	C3	H10	109.423
C4	C3	H11	109.423	C4	C5	H14	110.637
C4	C5	H15	110.678	C4	C5	H16	110.678
C5	C4	H12	109.375	C5	C4	H13	109.375
H6	N1	H7	100.435	H8	C2	H9	107.698
H10	C3	H11	107.282	H12	C4	H13	107.238
H14	C5	H15	108.272	H14	C5	H16	108.272
H15	C5	H16	108.213

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

using model chemistry: QCISD/STO-3G

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: QCISD/STO-3G

States and conformations

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