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	hartrees
Energy at 0K	-43.477125
Energy at 298.15K	-43.486424
Nuclear repulsion energy	115.052776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3021	42.84
2	A'	3095	2963	35.49
3	A'	3088	2956	5.09
4	A'	3072	2940	20.72
5	A'	3068	2937	35.25
6	A'	2367	2266	22.79
7	A'	1502	1438	10.66
8	A'	1489	1425	2.23
9	A'	1480	1417	1.61
10	A'	1463	1400	4.00
11	A'	1412	1352	1.99
12	A'	1397	1338	3.58
13	A'	1335	1278	1.33
14	A'	1251	1197	0.75
15	A'	1120	1072	5.56
16	A'	1082	1036	0.29
17	A'	1043	998	0.79
18	A'	945	905	0.45
19	A'	905	866	4.40
20	A'	529	507	1.60
21	A'	372	356	0.76
22	A'	268	256	0.77
23	A'	119	114	5.20
24	A"	3160	3025	101.99
25	A"	3154	3019	5.37
26	A"	3135	3001	4.94
27	A"	3108	2975	6.24
28	A"	1493	1429	10.25
29	A"	1317	1261	0.14
30	A"	1294	1239	0.44
31	A"	1217	1165	0.04
32	A"	1101	1054	0.28
33	A"	906	867	1.12
34	A"	765	733	0.11
35	A"	711	680	8.51
36	A"	376	360	0.00
37	A"	239	228	0.04
38	A"	111	107	0.38
39	A"	84	80	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.411	0.000
C2	1.430	0.982	0.000
C3	1.433	2.521	0.000
C4	0.005	-1.135	0.000
N5	-2.461	-2.134	0.000
C6	-1.364	-1.702	0.000
H7	2.460	2.920	0.000
H8	-0.550	0.772	0.884
H9	-0.550	0.772	-0.884
H10	1.975	0.609	0.885
H11	1.975	0.609	-0.885
H12	0.916	2.917	-0.890
H13	0.916	2.917	0.890
H14	0.532	-1.521	-0.887
H15	0.532	-1.521	0.887

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5397	2.5506	1.5467	3.5404	2.5155	3.5133	1.1021	1.1021	2.1728	2.1728	2.8129	2.8129	2.1921	2.1921
C2	1.5397		1.5395	2.5522	4.9848	3.8745	2.1947	2.1787	2.1787	1.1038	1.1038	2.1914	2.1914	2.8036	2.8036
C3	2.5506	1.5395		3.9257	6.0690	5.0658	1.1014	2.7882	2.7882	2.1760	2.1760	1.1025	1.1025	4.2359	4.2359
C4	1.5467	2.5522	3.9257		2.6606	1.4818	4.7405	2.1744	2.1744	2.7756	2.7756	4.2483	4.2483	1.1016	1.1016
N5	3.5404	4.9848	6.0690	2.6606		1.1789	7.0537	3.5885	3.5885	5.2896	5.2896	6.1412	6.1412	3.1813	3.1813
C6	2.5155	3.8745	5.0658	1.4818	1.1789		5.9989	2.7507	2.7507	4.1557	4.1557	5.2282	5.2282	2.1011	2.1011
H7	3.5133	2.1947	1.1014	4.7405	7.0537	5.9989		3.8018	3.8018	2.5221	2.5221	1.7813	1.7813	4.9224	4.9224
H8	1.1021	2.1787	2.7882	2.1744	3.5885	2.7507	3.8018		1.7687	2.5299	3.0871	3.1467	2.5987	3.0932	2.5358
H9	1.1021	2.1787	2.7882	2.1744	3.5885	2.7507	3.8018	1.7687		3.0871	2.5299	2.5987	3.1467	2.5358	3.0932
H10	2.1728	1.1038	2.1760	2.7756	5.2896	4.1557	2.5221	2.5299	3.0871		1.7693	3.0983	2.5398	3.1237	2.5727
H11	2.1728	1.1038	2.1760	2.7756	5.2896	4.1557	2.5221	3.0871	2.5299	1.7693		2.5398	3.0983	2.5727	3.1237
H12	2.8129	2.1914	1.1025	4.2483	6.1412	5.2282	1.7813	3.1467	2.5987	3.0983	2.5398		1.7798	4.4555	4.7968
H13	2.8129	2.1914	1.1025	4.2483	6.1412	5.2282	1.7813	2.5987	3.1467	2.5398	3.0983	1.7798		4.7968	4.4555
H14	2.1921	2.8036	4.2359	1.1016	3.1813	2.1011	4.9224	3.0932	2.5358	3.1237	2.5727	4.4555	4.7968		1.7741
H15	2.1921	2.8036	4.2359	1.1016	3.1813	2.1011	4.9224	2.5358	3.0932	2.5727	3.1237	4.7968	4.4555	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.853	C1	C2	H10	109.446
C1	C2	H11	109.446	C1	C4	C6	112.302
C1	C4	H14	110.610	C1	C4	H15	110.610
C2	C1	C4	111.563	C2	C1	H8	110.013
C2	C1	H9	110.013	C2	C3	H7	111.330
C2	C3	H12	111.002	C2	C3	H13	111.002
C3	C2	H10	109.708	C3	C2	H11	109.708
C4	C1	H8	109.201	C4	C1	H9	109.201
C4	C6	N5	178.974	C6	C4	H14	107.931
C6	C4	H15	107.931	H7	C3	H12	107.852
H7	C3	H13	107.852	H8	C1	H9	106.723
H10	C2	H11	106.535	H12	C3	H13	107.642
H14	C4	H15	107.268

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/CEP-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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Number	Element	Mulliken
1	C	-0.383
2	C	-0.158
3	C	-0.370
4	C	-0.161
5	N	0.388
6	C	-0.586
7	H	0.175
8	H	0.144
9	H	0.144
10	H	0.113
11	H	0.113
12	H	0.131
13	H	0.131
14	H	0.160
15	H	0.160

	x	y	z	Total
	3.840	1.970	0.000	4.316
CHELPG
AIM
ESP

	x	y	z
x	9.466	1.919	0.000
y	1.919	8.953	0.000
z	0.000	0.000	6.442

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)