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	hartrees
Energy at 0K	-250.578378
Energy at 298.15K	-250.587797
Nuclear repulsion energy	211.203910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3007	30.29
2	A'	3073	2940	33.23
3	A'	3064	2931	3.46
4	A'	3057	2924	25.99
5	A'	3043	2911	23.90
6	A'	2379	2276	18.09
7	A'	1508	1442	10.18
8	A'	1495	1431	1.30
9	A'	1488	1423	1.08
10	A'	1466	1402	3.95
11	A'	1412	1351	3.90
12	A'	1401	1341	0.93
13	A'	1349	1291	2.23
14	A'	1268	1213	0.87
15	A'	1127	1078	4.27
16	A'	1081	1034	0.23
17	A'	1038	993	1.15
18	A'	949	908	0.32
19	A'	910	870	2.93
20	A'	540	517	1.20
21	A'	380	364	0.75
22	A'	275	263	0.97
23	A'	123	118	6.17
24	A"	3136	3000	56.27
25	A"	3127	2991	9.09
26	A"	3107	2972	2.48
27	A"	3080	2946	8.11
28	A"	1498	1433	10.28
29	A"	1328	1270	0.14
30	A"	1308	1251	0.79
31	A"	1235	1181	0.03
32	A"	1131	1082	0.04
33	A"	928	888	0.78
34	A"	788	753	0.05
35	A"	731	700	4.16
36	A"	388	371	0.19
37	A"	241	231	0.10
38	A"	112	107	0.43
39	A"	85	82	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.409	0.000
C2	1.422	0.960	0.000
C3	1.460	2.483	0.000
C4	-0.021	-1.124	0.000
N5	-2.453	-2.092	0.000
C6	-1.372	-1.673	0.000
H7	2.487	2.854	0.000
H8	-0.542	0.775	0.878
H9	-0.542	0.775	-0.878
H10	1.958	0.578	0.877
H11	1.958	0.578	-0.877
H12	0.958	2.889	-0.883
H13	0.958	2.889	0.883
H14	0.504	-1.512	-0.879
H15	0.504	-1.512	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5245	2.5356	1.5335	3.5036	2.4934	3.4876	1.0946	1.0946	2.1520	2.1520	2.8016	2.8016	2.1722	2.1722
C2	1.5245		1.5234	2.5342	4.9324	3.8387	2.1735	2.1590	2.1590	1.0965	1.0965	2.1720	2.1720	2.7791	2.7791
C3	2.5356	1.5234		3.8987	6.0198	5.0285	1.0925	2.7736	2.7736	2.1550	2.1550	1.0937	1.0937	4.2002	4.2002
C4	1.5335	2.5342	3.8987		2.6184	1.4588	4.7027	2.1563	2.1563	2.7534	2.7534	4.2245	4.2245	1.0949	1.0949
N5	3.5036	4.9324	6.0198	2.6184		1.1596	6.9909	3.5557	3.5557	5.2305	5.2305	6.1018	6.1018	3.1398	3.1398
C6	2.4934	3.8387	5.0285	1.4588	1.1596		5.9486	2.7295	2.7295	4.1141	4.1141	5.1983	5.1983	2.0787	2.0787
H7	3.4876	2.1735	1.0925	4.7027	6.9909	5.9486		3.7774	3.7774	2.4959	2.4959	1.7657	1.7657	4.8752	4.8752
H8	1.0946	2.1590	2.7736	2.1563	3.5557	2.7295	3.7774		1.7551	2.5078	3.0607	3.1338	2.5926	3.0680	2.5153
H9	1.0946	2.1590	2.7736	2.1563	3.5557	2.7295	3.7774	1.7551		3.0607	2.5078	2.5926	3.1338	2.5153	3.0680
H10	2.1520	1.0965	2.1550	2.7534	5.2305	4.1141	2.4959	2.5078	3.0607		1.7542	3.0721	2.5181	3.0928	2.5459
H11	2.1520	1.0965	2.1550	2.7534	5.2305	4.1141	2.4959	3.0607	2.5078	1.7542		2.5181	3.0721	2.5459	3.0928
H12	2.8016	2.1720	1.0937	4.2245	6.1018	5.1983	1.7657	3.1338	2.5926	3.0721	2.5181		1.7655	4.4248	4.7626
H13	2.8016	2.1720	1.0937	4.2245	6.1018	5.1983	1.7657	2.5926	3.1338	2.5181	3.0721	1.7655		4.7626	4.4248
H14	2.1722	2.7791	4.2002	1.0949	3.1398	2.0787	4.8752	3.0680	2.5153	3.0928	2.5459	4.4248	4.7626		1.7581
H15	2.1722	2.7791	4.2002	1.0949	3.1398	2.0787	4.8752	2.5153	3.0680	2.5459	3.0928	4.7626	4.4248	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.595	C1	C2	H10	109.292
C1	C2	H11	109.292	C1	C4	C6	112.846
C1	C4	H14	110.353	C1	C4	H15	110.353
C2	C1	C4	111.933	C2	C1	H8	109.954
C2	C1	H9	109.954	C2	C3	H7	111.315
C2	C3	H12	111.126	C2	C3	H13	111.126
C3	C2	H10	109.608	C3	C2	H11	109.608
C4	C1	H8	109.126	C4	C1	H9	109.126
C4	C6	N5	179.121	C6	C4	H14	108.128
C6	C4	H15	108.128	H7	C3	H12	107.732
H7	C3	H13	107.732	H8	C1	H9	106.596
H10	C2	H11	106.245	H12	C3	H13	107.634
H14	C4	H15	106.813

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/6-31+G**

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	-0.288
2	C	-0.116
3	C	-0.637
4	C	-0.010
5	N	-0.481
6	C	-0.016
7	H	0.163
8	H	0.175
9	H	0.175
10	H	0.156
11	H	0.156
12	H	0.161
13	H	0.161
14	H	0.200
15	H	0.200

	x	y	z	Total
	3.925	1.977	0.000	4.395
CHELPG
AIM
ESP

	x	y	z
x	10.563	1.868	0.000
y	1.868	9.685	0.000
z	0.000	0.000	7.397

<r²>	257.827
(<r²>)^1/2	16.057

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)