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	hartrees
Energy at 0K	-249.122091
Energy at 298.15K	-249.131940
Nuclear repulsion energy	212.234226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	2930	52.99
2	A'	3194	2907	16.56
3	A'	3170	2886	24.98
4	A'	3155	2872	21.06
5	A'	3144	2862	33.98
6	A'	2581	2350	24.02
7	A'	1630	1484	7.34
8	A'	1617	1472	0.22
9	A'	1608	1464	1.38
10	A'	1597	1454	3.06
11	A'	1543	1405	0.55
12	A'	1538	1400	2.44
13	A'	1482	1349	1.85
14	A'	1391	1266	4.24
15	A'	1214	1105	2.66
16	A'	1123	1023	0.10
17	A'	1079	982	0.23
18	A'	993	904	1.36
19	A'	951	866	5.02
20	A'	595	541	0.82
21	A'	407	371	1.00
22	A'	307	279	2.18
23	A'	137	125	7.39
24	A"	3237	2947	37.98
25	A"	3215	2927	68.45
26	A"	3199	2913	0.83
27	A"	3163	2880	8.30
28	A"	1615	1470	6.58
29	A"	1443	1314	0.10
30	A"	1425	1297	0.36
31	A"	1347	1226	0.00
32	A"	1240	1129	0.03
33	A"	1008	918	0.36
34	A"	853	777	0.00
35	A"	785	715	2.93
36	A"	432	394	1.81
37	A"	261	238	0.17
38	A"	123	112	0.22
39	A"	96	87	4.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.404	0.000
C2	1.422	0.954	0.000
C3	1.462	2.478	0.000
C4	-0.021	-1.128	0.000
N5	-2.440	-2.071	0.000
C6	-1.387	-1.668	0.000
H7	2.484	2.840	0.000
H8	-0.537	0.765	0.870
H9	-0.537	0.765	-0.870
H10	1.954	0.579	0.870
H11	1.954	0.579	-0.870
H12	0.967	2.883	-0.876
H13	0.967	2.883	0.876
H14	0.488	-1.518	-0.872
H15	0.488	-1.518	0.872

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5250	2.5383	1.5316	3.4756	2.4933	3.4789	1.0843	1.0843	2.1457	2.1457	2.8017	2.8017	2.1659	2.1659
C2	1.5250		1.5245	2.5336	4.9063	3.8432	2.1636	2.1517	2.1517	1.0864	1.0864	2.1663	2.1663	2.7831	2.7831
C3	2.5383	1.5245		3.8995	5.9941	5.0313	1.0832	2.7726	2.7726	2.1463	2.1463	1.0844	1.0844	4.2049	4.2049
C4	1.5316	2.5336	3.8995		2.5961	1.4689	4.6921	2.1463	2.1463	2.7514	2.7514	4.2226	4.2226	1.0827	1.0827
N5	3.4756	4.9063	5.9941	2.5961		1.1272	6.9542	3.5251	3.5251	5.2043	5.2043	6.0764	6.0764	3.1047	3.1047
C6	2.4933	3.8432	5.0313	1.4689	1.1272		5.9417	2.7206	2.7206	4.1192	4.1192	5.1983	5.1983	2.0736	2.0736
H7	3.4789	2.1636	1.0832	4.6921	6.9542	5.9417		3.7659	3.7659	2.4798	2.4798	1.7516	1.7516	4.8716	4.8716
H8	1.0843	2.1517	2.7726	2.1463	3.5251	2.7206	3.7659		1.7397	2.4974	3.0436	3.1295	2.5973	3.0493	2.5027
H9	1.0843	2.1517	2.7726	2.1463	3.5251	2.7206	3.7659	1.7397		3.0436	2.4974	2.5973	3.1295	2.5027	3.0493
H10	2.1457	1.0864	2.1463	2.7514	5.2043	4.1192	2.4798	2.4974	3.0436		1.7397	3.0544	2.5062	3.0951	2.5583
H11	2.1457	1.0864	2.1463	2.7514	5.2043	4.1192	2.4798	3.0436	2.4974	1.7397		2.5062	3.0544	2.5583	3.0951
H12	2.8017	2.1663	1.0844	4.2226	6.0764	5.1983	1.7516	3.1295	2.5973	3.0544	2.5062		1.7520	4.4268	4.7595
H13	2.8017	2.1663	1.0844	4.2226	6.0764	5.1983	1.7516	2.5973	3.1295	2.5062	3.0544	1.7520		4.7595	4.4268
H14	2.1659	2.7831	4.2049	1.0827	3.1047	2.0736	4.8716	3.0493	2.5027	3.0951	2.5583	4.4268	4.7595		1.7443
H15	2.1659	2.7831	4.2049	1.0827	3.1047	2.0736	4.8716	2.5027	3.0493	2.5583	3.0951	4.7595	4.4268	1.7443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.684	C1	C2	H10	109.352
C1	C2	H11	109.352	C1	C4	C6	112.380
C1	C4	H14	110.714	C1	C4	H15	110.714
C2	C1	C4	111.974	C2	C1	H8	109.948
C2	C1	H9	109.948	C2	C3	H7	111.000
C2	C3	H12	111.147	C2	C3	H13	111.147
C3	C2	H10	109.432	C3	C2	H11	109.432
C4	C1	H8	109.068	C4	C1	H9	109.068
C4	C6	N5	179.395	C6	C4	H14	107.754
C6	C4	H15	107.754	H7	C3	H12	107.813
H7	C3	H13	107.813	H8	C1	H9	106.685
H10	C2	H11	106.392	H12	C3	H13	107.765
H14	C4	H15	107.322

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/aug-cc-pVTZ

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	-0.355
2	C	-0.449
3	C	-0.984
4	C	-0.103
5	N	-0.646
6	C	0.107
7	H	0.274
8	H	0.258
9	H	0.258
10	H	0.266
11	H	0.266
12	H	0.276
13	H	0.276
14	H	0.278
15	H	0.278

	x	y	z	Total
	4.093	2.019	0.000	4.564
CHELPG
AIM
ESP

	x	y	z
x	10.196	1.625	0.000
y	1.625	9.790	0.000
z	0.000	0.000	7.638

<r²>	256.756
(<r²>)^1/2	16.024

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)