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	hartrees
Energy at 0K	-213.725477
Energy at 298.15K	-213.738092
Nuclear repulsion energy	186.141804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3383	0.89
2	A'	3129	3004	41.29
3	A'	3050	2928	45.84
4	A'	3048	2926	78.56
5	A'	3040	2919	6.58
6	A'	3023	2902	15.31
7	A'	1669	1602	24.86
8	A'	1511	1451	6.72
9	A'	1501	1441	0.51
10	A'	1490	1430	0.55
11	A'	1482	1423	0.28
12	A'	1411	1355	3.04
13	A'	1405	1349	8.93
14	A'	1374	1319	4.25
15	A'	1281	1230	2.96
16	A'	1152	1106	5.54
17	A'	1111	1066	13.35
18	A'	1082	1039	3.75
19	A'	1030	989	19.99
20	A'	920	883	37.82
21	A'	863	828	163.41
22	A'	421	404	5.46
23	A'	386	370	0.82
24	A'	171	164	2.33
25	A"	3604	3460	0.01
26	A"	3122	2998	64.53
27	A"	3093	2970	72.76
28	A"	3076	2953	2.26
29	A"	3051	2930	1.98
30	A"	1499	1439	8.34
31	A"	1393	1338	1.20
32	A"	1329	1276	0.41
33	A"	1307	1255	0.00
34	A"	1226	1177	0.01
35	A"	1048	1006	0.49
36	A"	917	881	0.01
37	A"	783	752	0.38
38	A"	734	705	3.56
39	A"	296	284	47.02
40	A"	244	234	0.06
41	A"	120	115	0.41
42	A"	107	103	2.56

Atom	x (Å)	y (Å)	z (Å)
N1	2.528	0.410	0.000
C2	1.331	-0.418	0.000
C3	0.000	0.326	0.000
C4	-1.209	-0.598	0.000
C5	-2.533	0.149	0.000
H6	2.523	1.019	0.809
H7	2.523	1.019	-0.809
H8	1.378	-1.076	0.872
H9	1.378	-1.076	-0.872
H10	-0.041	0.983	-0.876
H11	-0.041	0.983	0.876
H12	-1.159	-1.255	0.874
H13	-1.159	-1.255	-0.874
H14	-3.382	-0.537	0.000
H15	-2.624	0.788	0.880
H16	-2.624	0.788	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4550	2.5293	3.8706	5.0681	1.0127	1.0127	2.0716	2.0716	2.7743	2.7743	4.1387	4.1387	5.9848	5.2402	5.2402
C2	1.4550		1.5250	2.5470	3.9062	2.0345	2.0345	1.0938	1.0938	2.1482	2.1482	2.7688	2.7688	4.7145	4.2279	4.2279
C3	2.5293	1.5250		1.5217	2.5396	2.7388	2.7388	2.1506	2.1506	1.0960	1.0960	2.1459	2.1459	3.4898	2.8061	2.8061
C4	3.8706	2.5470	1.5217		1.5204	4.1472	4.1472	2.7719	2.7719	2.1520	2.1520	1.0943	1.0943	2.1732	2.1675	2.1675
C5	5.0681	3.9062	2.5396	1.5204		5.1942	5.1942	4.1907	4.1907	2.7702	2.7702	2.1502	2.1502	1.0906	1.0918	1.0918
H6	1.0127	2.0345	2.7388	4.1472	5.1942		1.6184	2.3883	2.9202	3.0687	2.5655	4.3280	4.6433	6.1595	5.1527	5.4222
H7	1.0127	2.0345	2.7388	4.1472	5.1942	1.6184		2.9202	2.3883	2.5655	3.0687	4.6433	4.3280	6.1595	5.4222	5.1527
H8	2.0716	1.0938	2.1506	2.7719	4.1907	2.3883	2.9202		1.7446	3.0515	2.5010	2.5434	3.0851	4.8688	4.4150	4.7502
H9	2.0716	1.0938	2.1506	2.7719	4.1907	2.9202	2.3883	1.7446		2.5010	3.0515	3.0851	2.5434	4.8688	4.7502	4.4150
H10	2.7743	2.1482	1.0960	2.1520	2.7702	3.0687	2.5655	3.0515	2.5010		1.7520	3.0528	2.5016	3.7729	3.1294	2.5900
H11	2.7743	2.1482	1.0960	2.1520	2.7702	2.5655	3.0687	2.5010	3.0515	1.7520		2.5016	3.0528	3.7729	2.5900	3.1294
H12	4.1387	2.7688	2.1459	1.0943	2.1502	4.3280	4.6433	2.5434	3.0851	3.0528	2.5016		1.7476	2.4937	2.5140	3.0655
H13	4.1387	2.7688	2.1459	1.0943	2.1502	4.6433	4.3280	3.0851	2.5434	2.5016	3.0528	1.7476		2.4937	3.0655	2.5140
H14	5.9848	4.7145	3.4898	2.1732	1.0906	6.1595	6.1595	4.8688	4.8688	3.7729	3.7729	2.4937	2.4937		1.7620	1.7620
H15	5.2402	4.2279	2.8061	2.1675	1.0918	5.1527	5.4222	4.4150	4.7502	3.1294	2.5900	2.5140	3.0655	1.7620		1.7609
H16	5.2402	4.2279	2.8061	2.1675	1.0918	5.4222	5.1527	4.7502	4.4150	2.5900	3.1294	3.0655	2.5140	1.7620	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.132	N1	C2	H8	107.901
N1	C2	H9	107.901	C2	N1	H6	109.769
C2	N1	H7	109.769	C2	C3	C4	113.440
C2	C3	H10	108.989	C2	C3	H11	108.989
C3	C2	H8	109.309	C3	C2	H9	109.309
C3	C4	C5	113.200	C3	C4	H12	109.144
C3	C4	H13	109.144	C4	C3	H10	109.521
C4	C3	H11	109.521	C4	C5	H14	111.617
C4	C5	H15	111.092	C4	C5	H16	111.092
C5	C4	H12	109.563	C5	C4	H13	109.563
H6	N1	H7	106.076	H8	C2	H9	105.790
H10	C3	H11	106.118	H12	C4	H13	105.971
H14	C5	H15	107.678	H14	C5	H16	107.678
H15	C5	H16	107.495

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

using model chemistry: B1B95/6-311G**

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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Number	Element	Mulliken
1	N	-0.463
2	C	-0.134
3	C	-0.266
4	C	-0.276
5	C	-0.332
6	H	0.190
7	H	0.190
8	H	0.128
9	H	0.128
10	H	0.113
11	H	0.113
12	H	0.125
13	H	0.125
14	H	0.122
15	H	0.118
16	H	0.118

	x	y	z	Total
	-1.055	0.797	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	9.409	0.291	0.000
y	0.291	7.800	0.000
z	0.000	0.000	7.440

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G**

States and conformations

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