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	hartrees
Energy at 0K	-41.160718
Energy at 298.15K	-41.167792
Nuclear repulsion energy	104.800708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3065	10.19
2	A	3356	3014	25.73
3	A	3315	2977	40.10
4	A	3296	2960	64.17
5	A	3283	2948	34.21
6	A	3238	2908	31.12
7	A	3219	2891	57.43
8	A	2590	2326	59.91
9	A	1855	1665	22.86
10	A	1634	1468	6.24
11	A	1624	1459	5.11
12	A	1616	1451	4.20
13	A	1548	1390	0.21
14	A	1529	1373	1.76
15	A	1451	1303	9.05
16	A	1401	1258	0.49
17	A	1340	1203	1.06
18	A	1227	1102	0.95
19	A	1189	1067	4.88
20	A	1103	991	1.66
21	A	1088	977	2.92
22	A	1020	916	5.72
23	A	914	821	3.75
24	A	860	772	24.04
25	A	833	748	30.33
26	A	705	633	1.02
27	A	607	545	0.43
28	A	426	383	0.26
29	A	399	358	0.06
30	A	256	230	0.46
31	A	227	204	2.65
32	A	161	145	4.97
33	A	54	49	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.841	-0.153	-0.085
N2	-2.529	-1.078	-0.035
C3	-0.984	1.031	-0.158
H4	-1.469	1.941	-0.473
C5	0.329	0.992	0.146
H6	0.874	1.924	0.055
C7	1.127	-0.217	0.587
H8	0.475	-1.078	0.711
H9	1.565	0.007	1.562
C10	2.260	-0.538	-0.414
H11	1.853	-0.801	-1.391
H12	2.927	0.317	-0.542
H13	2.854	-1.379	-0.054

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1534	1.4634	2.1618	2.4649	3.4217	3.0445	2.6183	3.7872	4.1321	3.9710	4.8130	4.8527
N2	1.1534		2.6167	3.2291	3.5334	4.5386	3.8072	3.0952	4.5262	4.8337	4.5948	5.6540	5.3912
C3	1.4634	2.6167		1.0779	1.3485	2.0729	2.5636	2.7078	3.2413	3.6126	3.5950	3.9944	4.5334
H4	2.1618	3.2291	1.0779		2.1249	2.4020	3.5385	3.7807	4.1334	4.4782	4.4041	4.6870	5.4669
C5	2.4649	3.5334	1.3485	2.1249		1.0833	1.5148	2.1509	2.1221	2.5269	2.8112	2.7715	3.4700
H6	3.4217	4.5386	2.0729	2.4020	1.0833		2.2206	3.0984	2.5344	2.8639	3.2364	2.6746	3.8526
C7	3.0445	3.8072	2.5636	3.5385	1.5148	2.2206		1.0870	1.0921	1.5449	2.1864	2.1906	2.1777
H8	2.6183	3.0952	2.7078	3.7807	2.1509	3.0984	1.0870		1.7576	2.1772	2.5283	3.0864	2.5167
H9	3.7872	4.5262	3.2413	4.1334	2.1221	2.5344	1.0921	1.7576		2.1642	3.0755	2.5257	2.4891
C10	4.1321	4.8337	3.6126	4.4782	2.5269	2.8639	1.5449	2.1772	2.1642		1.0912	1.0921	1.0907
H11	3.9710	4.5948	3.5950	4.4041	2.8112	3.2364	2.1864	2.5283	3.0755	1.0912		1.7678	1.7678
H12	4.8130	5.6540	3.9944	4.6870	2.7715	2.6746	2.1906	3.0864	2.5257	1.0921	1.7678		1.7664
H13	4.8527	5.3912	4.5334	5.4669	3.4700	3.8526	2.1777	2.5167	2.4891	1.0907	1.7678	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.731	C1	C3	C5	122.407
N2	C1	C3	179.192	C3	C5	H6	116.527
C3	C5	C7	126.995	H4	C3	C5	121.862
C5	C7	H8	110.438	C5	C7	H9	107.878
C5	C7	C10	111.345	H6	C5	C7	116.473
C7	C10	H11	110.904	C7	C10	H12	111.178
C7	C10	H13	110.246	H8	C7	H9	107.530
H8	C7	C10	110.422	H9	C7	C10	109.107
H11	C10	H12	108.132	H11	C10	H13	108.235
H12	C10	H13	108.038

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: HF/CEP-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	-0.617
2	N	0.334
3	C	-0.209
4	H	0.290
5	C	-0.276
6	H	0.232
7	C	0.025
8	H	0.153
9	H	0.086
10	C	-0.392
11	H	0.115
12	H	0.112
13	H	0.148

	x	y	z	Total
	3.695	2.822	0.076	4.650
CHELPG
AIM
ESP

	x	y	z
x	11.310	1.060	0.551
y	1.060	7.717	-0.170
z	0.551	-0.170	5.566

<r²>	160.011
(<r²>)^1/2	12.650

All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)