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	hartrees
Energy at 0K	-213.582931
Energy at 298.15K	-213.595390
HF Energy	-213.582931
Nuclear repulsion energy	184.789926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3356	2.44
2	A'	3034	2997	36.43
3	A'	2961	2925	40.96
4	A'	2952	2916	85.03
5	A'	2944	2909	0.13
6	A'	2928	2893	9.82
7	A'	1609	1589	18.77
8	A'	1459	1441	6.24
9	A'	1447	1430	0.68
10	A'	1437	1419	0.32
11	A'	1428	1411	0.18
12	A'	1360	1344	2.02
13	A'	1342	1326	8.14
14	A'	1329	1312	2.87
15	A'	1243	1228	2.71
16	A'	1111	1098	4.83
17	A'	1064	1051	7.97
18	A'	1042	1030	4.26
19	A'	990	978	20.03
20	A'	888	877	23.42
21	A'	824	814	158.04
22	A'	413	408	5.23
23	A'	378	374	0.52
24	A'	171	169	2.18
25	A"	3476	3434	0.00
26	A"	3028	2991	51.55
27	A"	2994	2958	65.19
28	A"	2977	2940	0.70
29	A"	2954	2918	0.91
30	A"	1447	1430	7.56
31	A"	1345	1329	0.78
32	A"	1287	1272	0.35
33	A"	1265	1249	0.00
34	A"	1187	1172	0.00
35	A"	1017	1005	0.35
36	A"	890	879	0.04
37	A"	762	753	0.29
38	A"	716	707	4.08
39	A"	275	271	40.79
40	A"	240	237	0.02
41	A"	122	120	0.42
42	A"	108	107	2.46

Atom	x (Å)	y (Å)	z (Å)
N1	2.552	0.396	0.000
C2	1.338	-0.426	0.000
C3	0.000	0.329	0.000
C4	-1.224	-0.594	0.000
C5	-2.554	0.165	0.000
H6	2.575	1.003	0.819
H7	2.575	1.003	-0.819
H8	1.379	-1.089	0.879
H9	1.379	-1.089	-0.879
H10	-0.038	0.989	-0.883
H11	-0.038	0.989	0.883
H12	-1.179	-1.255	0.881
H13	-1.179	-1.255	-0.881
H14	-3.411	-0.523	0.000
H15	-2.642	0.809	0.887
H16	-2.642	0.809	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4658	2.5526	3.9033	5.1112	1.0201	1.0201	2.0858	2.0858	2.7999	2.7999	4.1733	4.1733	6.0330	5.2855	5.2855
C2	1.4658		1.5365	2.5676	3.9371	2.0605	2.0605	1.1015	1.1015	2.1629	2.1629	2.7923	2.7923	4.7501	4.2611	4.2611
C3	2.5526	1.5365		1.5329	2.5596	2.7853	2.7853	2.1645	2.1645	1.1034	1.1034	2.1617	2.1617	3.5157	2.8283	2.8283
C4	3.9033	2.5676	1.5329		1.5316	4.2020	4.2020	2.7921	2.7921	2.1664	2.1664	1.1019	1.1019	2.1881	2.1831	2.1831
C5	5.1112	3.9371	2.5596	1.5316		5.2618	5.2618	4.2213	4.2213	2.7911	2.7911	2.1641	2.1641	1.0986	1.0994	1.0994
H6	1.0201	2.0605	2.7853	4.2020	5.2618		1.6382	2.4104	2.9480	3.1188	2.6143	4.3813	4.6991	6.2318	5.2218	5.4930
H7	1.0201	2.0605	2.7853	4.2020	5.2618	1.6382		2.9480	2.4104	2.6143	3.1188	4.6991	4.3813	6.2318	5.4930	5.2218
H8	2.0858	1.1015	2.1645	2.7921	4.2213	2.4104	2.9480		1.7584	3.0714	2.5156	2.5637	3.1096	4.9032	4.4470	4.7849
H9	2.0858	1.1015	2.1645	2.7921	4.2213	2.9480	2.4104	1.7584		2.5156	3.0714	3.1096	2.5637	4.9032	4.7849	4.4470
H10	2.7999	2.1629	1.1034	2.1664	2.7911	3.1188	2.6143	3.0714	2.5156		1.7658	3.0737	2.5176	3.8003	3.1539	2.6106
H11	2.7999	2.1629	1.1034	2.1664	2.7911	2.6143	3.1188	2.5156	3.0714	1.7658		2.5176	3.0737	3.8003	2.6106	3.1539
H12	4.1733	2.7923	2.1617	1.1019	2.1641	4.3813	4.6991	2.5637	3.1096	3.0737	2.5176		1.7612	2.5087	2.5299	3.0861
H13	4.1733	2.7923	2.1617	1.1019	2.1641	4.6991	4.3813	3.1096	2.5637	2.5176	3.0737	1.7612		2.5087	3.0861	2.5299
H14	6.0330	4.7501	3.5157	2.1881	1.0986	6.2318	6.2318	4.9032	4.9032	3.8003	3.8003	2.5087	2.5087		1.7749	1.7749
H15	5.2855	4.2611	2.8283	2.1831	1.0994	5.2218	5.4930	4.4470	4.7849	3.1539	2.6106	2.5299	3.0861	1.7749		1.7739
H16	5.2855	4.2611	2.8283	2.1831	1.0994	5.4930	5.2218	4.7849	4.4470	2.6106	3.1539	3.0861	2.5299	1.7749	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.446	N1	C2	H8	107.826
N1	C2	H9	107.826	C2	N1	H6	110.682
C2	N1	H7	110.682	C2	C3	C4	113.545
C2	C3	H10	108.931	C2	C3	H11	108.931
C3	C2	H8	109.161	C3	C2	H9	109.161
C3	C4	C5	113.277	C3	C4	H12	109.165
C3	C4	H13	109.165	C4	C3	H10	109.442
C4	C3	H11	109.442	C4	C5	H14	111.529
C4	C5	H15	111.085	C4	C5	H16	111.085
C5	C4	H12	109.440	C5	C4	H13	109.440
H6	N1	H7	106.829	H8	C2	H9	105.911
H10	C3	H11	106.293	H12	C4	H13	106.102
H14	C5	H15	107.700	H14	C5	H16	107.700
H15	C5	H16	107.559

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.316
2	C	-0.035
3	C	-0.104
4	C	-0.090
5	C	-0.253
6	H	0.127
7	H	0.127
8	H	0.063
9	H	0.063
10	H	0.040
11	H	0.040
12	H	0.054
13	H	0.054
14	H	0.080
15	H	0.074
16	H	0.074

	x	y	z	Total
	-1.023	0.750	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	10.979	0.245	0.000
y	0.245	8.765	0.000
z	0.000	0.000	8.216

<r²>	195.606
(<r²>)^1/2	13.986

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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