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	hartrees
Energy at 0K	-250.395960
Energy at 298.15K	-250.405449
HF Energy	-250.127325
Nuclear repulsion energy	210.496321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2998	32.23
2	A'	3091	2934	34.74
3	A'	3082	2926	10.15
4	A'	3079	2923	12.96
5	A'	3063	2907	19.76
6	A'	2305	2188	3.08
7	A'	1561	1481	5.37
8	A'	1547	1469	0.79
9	A'	1539	1460	1.10
10	A'	1521	1444	2.51
11	A'	1462	1388	2.09
12	A'	1440	1367	0.52
13	A'	1392	1321	2.67
14	A'	1307	1241	1.91
15	A'	1150	1092	3.90
16	A'	1087	1031	0.23
17	A'	1041	988	0.55
18	A'	952	904	0.16
19	A'	921	874	2.87
20	A'	539	512	0.87
21	A'	388	368	0.74
22	A'	282	268	1.19
23	A'	126	120	5.61
24	A"	3154	2993	58.20
25	A"	3140	2981	15.07
26	A"	3120	2962	2.11
27	A"	3096	2938	8.62
28	A"	1550	1472	7.04
29	A"	1363	1294	0.16
30	A"	1346	1277	0.63
31	A"	1273	1209	0.04
32	A"	1167	1108	0.00
33	A"	956	908	0.75
34	A"	811	770	0.03
35	A"	749	711	3.98
36	A"	384	364	0.54
37	A"	251	238	0.10
38	A"	116	110	0.26
39	A"	89	85	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.402	0.000
C2	1.418	0.991	0.000
C3	1.407	2.528	0.000
C4	-0.002	-1.151	0.000
N5	-2.431	-2.121	0.000
C6	-1.337	-1.713	0.000
H7	2.421	2.935	0.000
H8	-0.546	0.755	0.880
H9	-0.546	0.755	-0.880
H10	1.954	0.631	0.884
H11	1.954	0.631	-0.884
H12	0.888	2.910	-0.883
H13	0.888	2.910	0.883
H14	0.543	-1.507	-0.882
H15	0.543	-1.507	0.882

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5358	2.5500	1.5530	3.5034	2.5020	3.5045	1.0940	1.0940	2.1571	2.1571	2.8032	2.8032	2.1713	2.1713
C2	1.5358		1.5376	2.5702	4.9498	3.8606	2.1877	2.1654	2.1654	1.0949	1.0949	2.1778	2.1778	2.7895	2.7895
C3	2.5500	1.5376		3.9402	6.0288	5.0517	1.0931	2.7810	2.7810	2.1639	2.1639	1.0929	1.0929	4.2197	4.2197
C4	1.5530	2.5702	3.9402		2.6155	1.4488	4.7509	2.1689	2.1689	2.7900	2.7900	4.2500	4.2500	1.0960	1.0960
N5	3.5034	4.9498	6.0288	2.6155		1.1672	7.0079	3.5492	3.5492	5.2520	5.2520	6.0912	6.0912	3.1624	3.1624
C6	2.5020	3.8606	5.0517	1.4488	1.1672		5.9776	2.7367	2.7367	4.1363	4.1363	5.2057	5.2057	2.0873	2.0873
H7	3.5045	2.1877	1.0931	4.7509	7.0079	5.9776		3.7861	3.7861	2.5119	2.5119	1.7700	1.7700	4.9025	4.9025
H8	1.0940	2.1654	2.7810	2.1689	3.5492	2.7367	3.7861		1.7591	2.5035	3.0625	3.1315	2.5884	3.0667	2.5103
H9	1.0940	2.1654	2.7810	2.1689	3.5492	2.7367	3.7861	1.7591		3.0625	2.5035	2.5884	3.1315	2.5103	3.0667
H10	2.1571	1.0949	2.1639	2.7900	5.2520	4.1363	2.5119	2.5035	3.0625		1.7688	3.0747	2.5159	3.1113	2.5612
H11	2.1571	1.0949	2.1639	2.7900	5.2520	4.1363	2.5119	3.0625	2.5035	1.7688		2.5159	3.0747	2.5612	3.1113
H12	2.8032	2.1778	1.0929	4.2500	6.0912	5.2057	1.7700	3.1315	2.5884	3.0747	2.5159		1.7661	4.4297	4.7684
H13	2.8032	2.1778	1.0929	4.2500	6.0912	5.2057	1.7700	2.5884	3.1315	2.5159	3.0747	1.7661		4.7684	4.4297
H14	2.1713	2.7895	4.2197	1.0960	3.1624	2.0873	4.9025	3.0667	2.5103	3.1113	2.5612	4.4297	4.7684		1.7641
H15	2.1713	2.7895	4.2197	1.0960	3.1624	2.0873	4.9025	2.5103	3.0667	2.5612	3.1113	4.7684	4.4297	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.133	C1	C2	H10	109.013
C1	C2	H11	109.013	C1	C4	C6	112.872
C1	C4	H14	108.881	C1	C4	H15	108.881
C2	C1	C4	112.627	C2	C1	H8	109.712
C2	C1	H9	109.712	C2	C3	H7	111.403
C2	C3	H12	110.627	C2	C3	H13	110.627
C3	C2	H10	109.418	C3	C2	H11	109.418
C4	C1	H8	108.804	C4	C1	H9	108.804
C4	C6	N5	177.667	C6	C4	H14	109.434
C6	C4	H15	109.434	H7	C3	H12	108.127
H7	C3	H13	108.127	H8	C1	H9	107.018
H10	C2	H11	107.745	H12	C3	H13	107.804
H14	C4	H15	107.176

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B2PLYP/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	-0.282
2	C	-0.279
3	C	-0.462
4	C	-0.351
5	N	-0.478
6	C	0.336
7	H	0.159
8	H	0.170
9	H	0.170
10	H	0.149
11	H	0.149
12	H	0.156
13	H	0.156
14	H	0.205
15	H	0.205

	x	y	z
x	9.285	1.715	0.000
y	1.715	8.400	0.000
z	0.000	0.000	6.597

<r²>	259.042
(<r²>)^1/2	16.095

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)