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	hartrees
Energy at 0K	-250.406931
Energy at 298.15K	-250.416423
Nuclear repulsion energy	211.113164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2999	29.16
2	A'	3081	2930	35.44
3	A'	3072	2921	6.14
4	A'	3069	2918	15.59
5	A'	3052	2902	19.84
6	A'	2398	2280	13.41
7	A'	1537	1462	7.61
8	A'	1523	1449	1.27
9	A'	1515	1440	1.00
10	A'	1494	1421	3.28
11	A'	1440	1370	3.48
12	A'	1426	1356	0.73
13	A'	1375	1308	2.56
14	A'	1289	1226	0.91
15	A'	1143	1087	4.95
16	A'	1092	1039	0.29
17	A'	1050	998	0.74
18	A'	961	914	0.27
19	A'	922	876	3.23
20	A'	550	523	0.86
21	A'	387	368	0.81
22	A'	283	269	1.23
23	A'	126	120	5.69
24	A"	3147	2993	52.77
25	A"	3133	2979	13.59
26	A"	3111	2959	1.42
27	A"	3087	2935	8.23
28	A"	1527	1452	8.76
29	A"	1348	1282	0.14
30	A"	1331	1266	0.71
31	A"	1256	1194	0.12
32	A"	1151	1095	0.00
33	A"	943	897	1.17
34	A"	800	761	0.03
35	A"	742	705	5.46
36	A"	399	379	0.45
37	A"	249	237	0.09
38	A"	117	111	0.38
39	A"	89	85	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.400	0.000
C2	1.417	0.982	0.000
C3	1.408	2.514	0.000
C4	-0.005	-1.148	0.000
N5	-2.427	-2.103	0.000
C6	-1.337	-1.704	0.000
H7	2.425	2.919	0.000
H8	-0.546	0.756	0.881
H9	-0.546	0.756	-0.881
H10	1.953	0.619	0.885
H11	1.953	0.619	-0.885
H12	0.889	2.897	-0.884
H13	0.889	2.897	0.884
H14	0.540	-1.506	-0.883
H15	0.540	-1.506	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5313	2.5398	1.5486	3.4863	2.4937	3.4961	1.0955	1.0955	2.1551	2.1551	2.7940	2.7940	2.1692	2.1692
C2	1.5313		1.5327	2.5607	4.9280	3.8470	2.1840	2.1634	2.1634	1.0966	1.0966	2.1750	2.1750	2.7817	2.7817
C3	2.5398	1.5327		3.9255	6.0017	5.0332	1.0945	2.7725	2.7725	2.1615	2.1615	1.0946	1.0946	4.2067	4.2067
C4	1.5486	2.5607	3.9255		2.6031	1.4439	4.7377	2.1665	2.1665	2.7821	2.7821	4.2363	4.2363	1.0976	1.0976
N5	3.4863	4.9280	6.0017	2.6031		1.1599	6.9824	3.5329	3.5329	5.2318	5.2318	6.0641	6.0641	3.1520	3.1520
C6	2.4937	3.8470	5.0332	1.4439	1.1599		5.9606	2.7300	2.7300	4.1240	4.1240	5.1877	5.1877	2.0839	2.0839
H7	3.4961	2.1840	1.0945	4.7377	6.9824	5.9606		3.7792	3.7792	2.5093	2.5093	1.7724	1.7724	4.8903	4.8903
H8	1.0955	2.1634	2.7725	2.1665	3.5329	2.7300	3.7792		1.7611	2.5027	3.0631	3.1241	2.5779	3.0669	2.5088
H9	1.0955	2.1634	2.7725	2.1665	3.5329	2.7300	3.7792	1.7611		3.0631	2.5027	2.5779	3.1241	2.5088	3.0669
H10	2.1551	1.0966	2.1615	2.7821	5.2318	4.1240	2.5093	2.5027	3.0631		1.7709	3.0746	2.5143	3.1051	2.5521
H11	2.1551	1.0966	2.1615	2.7821	5.2318	4.1240	2.5093	3.0631	2.5027	1.7709		2.5143	3.0746	2.5521	3.1051
H12	2.7940	2.1750	1.0946	4.2363	6.0641	5.1877	1.7724	3.1241	2.5779	3.0746	2.5143		1.7686	4.4170	4.7576
H13	2.7940	2.1750	1.0946	4.2363	6.0641	5.1877	1.7724	2.5779	3.1241	2.5143	3.0746	1.7686		4.7576	4.4170
H14	2.1692	2.7817	4.2067	1.0976	3.1520	2.0839	4.8903	3.0669	2.5088	3.1051	2.5521	4.4170	4.7576		1.7669
H15	2.1692	2.7817	4.2067	1.0976	3.1520	2.0839	4.8903	2.5088	3.0669	2.5521	3.1051	4.7576	4.4170	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.974	C1	C2	H10	109.068
C1	C2	H11	109.068	C1	C4	C6	112.837
C1	C4	H14	108.922	C1	C4	H15	108.922
C2	C1	C4	112.490	C2	C1	H8	109.773
C2	C1	H9	109.773	C2	C3	H7	111.377
C2	C3	H12	110.650	C2	C3	H13	110.650
C3	C2	H10	109.469	C3	C2	H11	109.469
C4	C1	H8	108.833	C4	C1	H9	108.833
C4	C6	N5	177.430	C6	C4	H14	109.403
C6	C4	H15	109.403	H7	C3	H12	108.131
H7	C3	H13	108.131	H8	C1	H9	106.980
H10	C2	H11	107.695	H12	C3	H13	107.776
H14	C4	H15	107.194

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HSEh1PBE/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	-0.317
2	C	-0.316
3	C	-0.516
4	C	-0.403
5	N	-0.479
6	C	0.358
7	H	0.177
8	H	0.187
9	H	0.187
10	H	0.167
11	H	0.167
12	H	0.174
13	H	0.174
14	H	0.220
15	H	0.220

	x	y	z	Total
	3.738	1.880	0.000	4.184
CHELPG
AIM
ESP

	x	y	z
x	9.450	1.775	0.000
y	1.775	8.533	0.000
z	0.000	0.000	6.643

<r²>	257.170
(<r²>)^1/2	16.037

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)