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	hartrees
Energy at 0K	-250.648053
Energy at 298.15K	-250.657530
Nuclear repulsion energy	211.084253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2999	29.83
2	A'	3081	2933	31.69
3	A'	3072	2924	4.44
4	A'	3064	2916	24.74
5	A'	3051	2904	23.46
6	A'	2387	2272	18.89
7	A'	1517	1444	11.31
8	A'	1504	1432	1.46
9	A'	1497	1425	1.10
10	A'	1475	1404	4.22
11	A'	1424	1355	4.60
12	A'	1413	1345	0.96
13	A'	1363	1297	1.92
14	A'	1280	1219	0.58
15	A'	1135	1080	4.74
16	A'	1085	1033	0.20
17	A'	1043	992	1.04
18	A'	954	908	0.24
19	A'	916	872	3.19
20	A'	546	520	1.26
21	A'	386	367	0.77
22	A'	281	268	0.95
23	A'	126	120	6.24
24	A"	3144	2992	56.54
25	A"	3135	2984	6.25
26	A"	3115	2965	2.67
27	A"	3087	2938	8.08
28	A"	1508	1435	10.63
29	A"	1339	1274	0.16
30	A"	1320	1257	0.65
31	A"	1245	1185	0.03
32	A"	1141	1086	0.05
33	A"	936	891	0.79
34	A"	796	757	0.06
35	A"	737	702	4.60
36	A"	392	374	0.18
37	A"	244	233	0.11
38	A"	114	109	0.36
39	A"	87	83	4.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.409	0.000
C2	1.423	0.961	0.000
C3	1.461	2.485	0.000
C4	-0.021	-1.125	0.000
N5	-2.454	-2.094	0.000
C6	-1.374	-1.673	0.000
H7	2.489	2.855	0.000
H8	-0.543	0.775	0.878
H9	-0.543	0.775	-0.878
H10	1.960	0.580	0.877
H11	1.960	0.580	-0.877
H12	0.960	2.893	-0.883
H13	0.960	2.893	0.883
H14	0.503	-1.515	-0.879
H15	0.503	-1.515	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5257	2.5380	1.5346	3.5053	2.4950	3.4898	1.0952	1.0952	2.1541	2.1541	2.8054	2.8054	2.1742	2.1742
C2	1.5257		1.5244	2.5368	4.9353	3.8417	2.1741	2.1606	2.1606	1.0971	1.0971	2.1742	2.1742	2.7829	2.7829
C3	2.5380	1.5244		3.9022	6.0239	5.0324	1.0929	2.7762	2.7762	2.1558	2.1558	1.0942	1.0942	4.2051	4.2051
C4	1.5346	2.5368	3.9022		2.6185	1.4596	4.7059	2.1575	2.1575	2.7571	2.7571	4.2294	4.2294	1.0954	1.0954
N5	3.5053	4.9353	6.0239	2.6185		1.1590	6.9947	3.5573	3.5573	5.2346	5.2346	6.1076	6.1076	3.1393	3.1393
C6	2.4950	3.8417	5.0324	1.4596	1.1590		5.9524	2.7308	2.7308	4.1184	4.1184	5.2037	5.2037	2.0791	2.0791
H7	3.4898	2.1741	1.0929	4.7059	6.9947	5.9524		3.7801	3.7801	2.4955	2.4955	1.7660	1.7660	4.8796	4.8796
H8	1.0952	2.1606	2.7762	2.1575	3.5573	2.7308	3.7801		1.7556	2.5105	3.0632	3.1375	2.5968	3.0701	2.5175
H9	1.0952	2.1606	2.7762	2.1575	3.5573	2.7308	3.7801	1.7556		3.0632	2.5105	2.5968	3.1375	2.5175	3.0701
H10	2.1541	1.0971	2.1558	2.7571	5.2346	4.1184	2.4955	2.5105	3.0632		1.7546	3.0740	2.5200	3.0973	2.5510
H11	2.1541	1.0971	2.1558	2.7571	5.2346	4.1184	2.4955	3.0632	2.5105	1.7546		2.5200	3.0740	2.5510	3.0973
H12	2.8054	2.1742	1.0942	4.2294	6.1076	5.2037	1.7660	3.1375	2.5968	3.0740	2.5200		1.7662	4.4310	4.7686
H13	2.8054	2.1742	1.0942	4.2294	6.1076	5.2037	1.7660	2.5968	3.1375	2.5200	3.0740	1.7662		4.7686	4.4310
H14	2.1742	2.7829	4.2051	1.0954	3.1393	2.0791	4.8796	3.0701	2.5175	3.0973	2.5510	4.4310	4.7686		1.7586
H15	2.1742	2.7829	4.2051	1.0954	3.1393	2.0791	4.8796	2.5175	3.0701	2.5510	3.0973	4.7686	4.4310	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.630	C1	C2	H10	109.342
C1	C2	H11	109.342	C1	C4	C6	112.850
C1	C4	H14	110.408	C1	C4	H15	110.408
C2	C1	C4	111.983	C2	C1	H8	109.962
C2	C1	H9	109.962	C2	C3	H7	111.264
C2	C3	H12	111.193	C2	C3	H13	111.193
C3	C2	H10	109.561	C3	C2	H11	109.561
C4	C1	H8	109.112	C4	C1	H9	109.112
C4	C6	N5	179.208	C6	C4	H14	108.083
C6	C4	H15	108.083	H7	C3	H12	107.695
H7	C3	H13	107.695	H8	C1	H9	106.552
H10	C2	H11	106.199	H12	C3	H13	107.624
H14	C4	H15	106.782

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: mPW1PW91/6-31+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	-0.318
2	C	-0.126
3	C	-0.650
4	C	0.064
5	N	-0.469
6	C	-0.135
7	H	0.173
8	H	0.185
9	H	0.185
10	H	0.166
11	H	0.166
12	H	0.170
13	H	0.170
14	H	0.210
15	H	0.210

	x	y	z	Total
	3.958	1.993	0.000	4.432
CHELPG
AIM
ESP

<r²>	258.167
(<r²>)^1/2	16.068

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)