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	hartrees
Energy at 0K	-250.351595
Energy at 298.15K	-250.360923
Nuclear repulsion energy	209.534241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3013	28.92
2	A'	2990	2941	40.95
3	A'	2983	2934	18.26
4	A'	2976	2927	1.02
5	A'	2962	2913	19.33
6	A'	2282	2245	10.88
7	A'	1492	1467	6.50
8	A'	1478	1453	1.12
9	A'	1468	1443	0.94
10	A'	1446	1422	3.09
11	A'	1392	1369	2.60
12	A'	1367	1345	0.25
13	A'	1324	1302	3.29
14	A'	1245	1225	1.69
15	A'	1103	1085	4.82
16	A'	1053	1036	0.32
17	A'	1011	994	0.98
18	A'	930	914	0.02
19	A'	892	877	2.81
20	A'	529	520	1.13
21	A'	375	369	0.76
22	A'	273	268	0.91
23	A'	121	119	5.11
24	A"	3057	3006	48.68
25	A"	3039	2988	19.81
26	A"	3013	2963	0.20
27	A"	2994	2945	8.54
28	A"	1482	1458	8.08
29	A"	1304	1283	0.16
30	A"	1285	1264	0.62
31	A"	1213	1193	0.16
32	A"	1110	1092	0.00
33	A"	914	899	1.19
34	A"	777	764	0.06
35	A"	723	711	5.69
36	A"	381	375	0.20
37	A"	244	240	0.08
38	A"	115	113	0.30
39	A"	88	87	3.58

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	-2.111	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	0.960	2.914	-0.891
H13	0.960	2.914	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		1.5346	2.5530	1.5455	3.5315	2.5100	3.5138	1.1054	1.1054	2.1688	2.1688	2.8236	2.8236	2.1886	2.1886
C2	1.5346		1.5329	2.5544	4.9705	3.8642	2.1895	2.1766	2.1766	1.1075	1.1075	2.1894	2.1894	2.7968	2.7968
C3	2.5530	1.5329		3.9275	6.0648	5.0624	1.1030	2.7949	2.7949	2.1720	2.1720	1.1043	1.1043	4.2275	4.2275
C4	1.5455	2.5544	3.9275		2.6385	1.4649	4.7390	2.1742	2.1742	2.7757	2.7757	4.2581	4.2581	1.1065	1.1065
N5	3.5315	4.9705	6.0648	2.6385		1.1737	7.0450	3.5829	3.5829	5.2719	5.2719	6.1490	6.1490	3.1720	3.1720
C6	2.5100	3.8642	5.0624	1.4649	1.1737		5.9908	2.7488	2.7488	4.1422	4.1422	5.2360	5.2360	2.0973	2.0973
H7	3.5138	2.1895	1.1030	4.7390	7.0450	5.9908		3.8083	3.8083	2.5151	2.5151	1.7825	1.7825	4.9073	4.9073
H8	1.1054	2.1766	2.7949	2.1742	3.5829	2.7488	3.8083		1.7710	2.5298	3.0878	3.1597	2.6130	3.0942	2.5369
H9	1.1054	2.1766	2.7949	2.1742	3.5829	2.7488	3.8083	1.7710		3.0878	2.5298	2.6130	3.1597	2.5369	3.0942
H10	2.1688	1.1075	2.1720	2.7757	5.2719	4.1422	2.5151	2.5298	3.0878		1.7700	3.0993	2.5400	3.1125	2.5595
H11	2.1688	1.1075	2.1720	2.7757	5.2719	4.1422	2.5151	3.0878	2.5298	1.7700		2.5400	3.0993	2.5595	3.1125
H12	2.8236	2.1894	1.1043	4.2581	6.1490	5.2360	1.7825	3.1597	2.6130	3.0993	2.5400		1.7818	4.4568	4.7979
H13	2.8236	2.1894	1.1043	4.2581	6.1490	5.2360	1.7825	2.6130	3.1597	2.5400	3.0993	1.7818		4.7979	4.4568
H14	2.1886	2.7968	4.2275	1.1065	3.1720	2.0973	4.9073	3.0942	2.5369	3.1125	2.5595	4.4568	4.7979		1.7720
H15	2.1886	2.7968	4.2275	1.1065	3.1720	2.0973	4.9073	2.5369	3.0942	2.5595	3.1125	4.7979	4.4568	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.669	C1	C2	H10	109.283
C1	C2	H11	109.283	C1	C4	C6	112.955
C1	C4	H14	110.128	C1	C4	H15	110.128
C2	C1	C4	112.059	C2	C1	H8	110.005
C2	C1	H9	110.005	C2	C3	H7	111.285
C2	C3	H12	111.199	C2	C3	H13	111.199
C3	C2	H10	109.648	C3	C2	H11	109.648
C4	C1	H8	109.073	C4	C1	H9	109.073
C4	C6	N5	178.989	C6	C4	H14	108.498
C6	C4	H15	108.498	H7	C3	H12	107.710
H7	C3	H13	107.710	H8	C1	H9	106.460
H10	C2	H11	106.096	H12	C3	H13	107.559
H14	C4	H15	106.402

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: PBEPBEultrafine/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	-0.285
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	9.832	1.972	0.000
y	1.972	8.932	0.000
z	0.000	0.000	6.783

<r²>	260.646
(<r²>)^1/2	16.145

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)