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	hartrees
Energy at 0K	-250.351608
Energy at 298.15K	-250.360928
Nuclear repulsion energy	209.539381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3020	28.95
2	A'	2990	2948	41.69
3	A'	2983	2940	17.28
4	A'	2975	2933	1.15
5	A'	2961	2919	19.32
6	A'	2283	2250	10.88
7	A'	1492	1470	6.56
8	A'	1478	1457	1.05
9	A'	1468	1447	0.91
10	A'	1447	1426	3.02
11	A'	1390	1370	2.67
12	A'	1367	1348	0.26
13	A'	1325	1306	3.28
14	A'	1245	1228	1.73
15	A'	1102	1086	4.80
16	A'	1054	1039	0.32
17	A'	1011	997	0.98
18	A'	930	916	0.03
19	A'	891	878	2.82
20	A'	529	521	1.12
21	A'	375	369	0.76
22	A'	272	268	0.94
23	A'	122	121	5.08
24	A"	3056	3013	49.54
25	A"	3038	2995	18.84
26	A"	3012	2969	0.19
27	A"	2994	2951	8.63
28	A"	1481	1460	8.12
29	A"	1304	1285	0.14
30	A"	1287	1268	0.66
31	A"	1214	1197	0.15
32	A"	1112	1096	0.00
33	A"	913	900	1.18
34	A"	777	765	0.06
35	A"	723	712	5.70
36	A"	383	378	0.20
37	A"	242	238	0.08
38	A"	114	112	0.44
39	A"	86	85	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.412	0.000
C2	1.430	0.970	0.000
C3	1.466	2.502	0.000
C4	-0.020	-1.133	0.000
N5	-2.471	-2.110	0.000
C6	-1.377	-1.687	0.000
H7	2.503	2.878	0.000
H8	-0.550	0.781	0.885
H9	-0.550	0.781	-0.885
H10	1.973	0.584	0.885
H11	1.973	0.584	-0.885
H12	0.959	2.913	-0.891
H13	0.959	2.913	0.891
H14	0.517	-1.521	-0.886
H15	0.517	-1.521	0.886

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5349	2.5529	1.5454	3.5312	2.5098	3.5138	1.1054	1.1054	2.1691	2.1691	2.8227	2.8227	2.1882	2.1882
C2	1.5349		1.5328	2.5544	4.9704	3.8642	2.1896	2.1768	2.1768	1.1074	1.1074	2.1890	2.1890	2.7963	2.7963
C3	2.5529	1.5328		3.9273	6.0643	5.0620	1.1030	2.7946	2.7946	2.1721	2.1721	1.1043	1.1043	4.2269	4.2269
C4	1.5454	2.5544	3.9273		2.6384	1.4648	4.7391	2.1742	2.1742	2.7758	2.7758	4.2572	4.2572	1.1065	1.1065
N5	3.5312	4.9704	6.0643	2.6384		1.1737	7.0447	3.5826	3.5826	5.2718	5.2718	6.1477	6.1477	3.1724	3.1724
C6	2.5098	3.8642	5.0620	1.4648	1.1737		5.9907	2.7486	2.7486	4.1422	4.1422	5.2348	5.2348	2.0976	2.0976
H7	3.5138	2.1896	1.1030	4.7391	7.0447	5.9907		3.8081	3.8081	2.5154	2.5154	1.7827	1.7827	4.9070	4.9070
H8	1.1054	2.1768	2.7946	2.1742	3.5826	2.7486	3.8081		1.7709	2.5300	3.0880	3.1588	2.6120	3.0940	2.5367
H9	1.1054	2.1768	2.7946	2.1742	3.5826	2.7486	3.8081	1.7709		3.0880	2.5300	2.6120	3.1588	2.5367	3.0940
H10	2.1691	1.1074	2.1721	2.7758	5.2718	4.1422	2.5154	2.5300	3.0880		1.7700	3.0991	2.5398	3.1120	2.5590
H11	2.1691	1.1074	2.1721	2.7758	5.2718	4.1422	2.5154	3.0880	2.5300	1.7700		2.5398	3.0991	2.5590	3.1120
H12	2.8227	2.1890	1.1043	4.2572	6.1477	5.2348	1.7827	3.1588	2.6120	3.0991	2.5398		1.7817	4.4555	4.7968
H13	2.8227	2.1890	1.1043	4.2572	6.1477	5.2348	1.7827	2.6120	3.1588	2.5398	3.0991	1.7817		4.7968	4.4555
H14	2.1882	2.7963	4.2269	1.1065	3.1724	2.0976	4.9070	3.0940	2.5367	3.1120	2.5590	4.4555	4.7968		1.7720
H15	2.1882	2.7963	4.2269	1.1065	3.1724	2.0976	4.9070	2.5367	3.0940	2.5590	3.1120	4.7968	4.4555	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.648	C1	C2	H10	109.283
C1	C2	H11	109.283	C1	C4	C6	112.946
C1	C4	H14	110.107	C1	C4	H15	110.107
C2	C1	C4	112.052	C2	C1	H8	110.003
C2	C1	H9	110.003	C2	C3	H7	111.297
C2	C3	H12	111.173	C2	C3	H13	111.173
C3	C2	H10	109.660	C3	C2	H11	109.660
C4	C1	H8	109.081	C4	C1	H9	109.081
C4	C6	N5	178.983	C6	C4	H14	108.523
C6	C4	H15	108.523	H7	C3	H12	107.732
H7	C3	H13	107.732	H8	C1	H9	106.455
H10	C2	H11	106.093	H12	C3	H13	107.555
H14	C4	H15	106.403

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.286
2	C	-0.283
3	C	-0.485
4	C	-0.386
5	N	-0.470
6	C	0.361
7	H	0.164
8	H	0.172
9	H	0.172
10	H	0.153
11	H	0.153
12	H	0.163
13	H	0.163
14	H	0.204
15	H	0.204

	x	y	z	Total
	3.665	1.880	0.000	4.119
CHELPG
AIM
ESP

	x	y	z
x	9.834	1.972	0.000
y	1.972	8.931	0.000
z	0.000	0.000	6.783

<r²>	260.615
(<r²>)^1/2	16.144

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)