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	hartrees
Energy at 0K	-247.923496
Energy at 298.15K	-247.930697
HF Energy	-247.923496
Nuclear repulsion energy	199.965554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3049	3.50
2	A	3304	3002	12.12
3	A	3248	2951	29.80
4	A	3241	2945	41.23
5	A	3223	2928	14.50
6	A	3172	2882	15.04
7	A	3168	2879	37.87
8	A	2586	2350	44.43
9	A	1835	1668	25.34
10	A	1626	1478	7.63
11	A	1618	1470	6.13
12	A	1609	1462	4.48
13	A	1545	1403	1.50
14	A	1540	1399	0.92
15	A	1463	1329	6.04
16	A	1404	1275	0.33
17	A	1358	1234	1.28
18	A	1239	1125	0.62
19	A	1196	1086	4.04
20	A	1115	1013	1.88
21	A	1081	982	2.93
22	A	1016	924	4.91
23	A	909	826	4.13
24	A	870	790	14.82
25	A	837	760	32.98
26	A	724	657	1.25
27	A	624	567	0.79
28	A	439	399	0.65
29	A	401	365	0.02
30	A	265	241	1.02
31	A	236	215	2.65
32	A	163	148	5.25
33	A	61	56	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.774	-0.078	-0.076
N2	-2.498	-0.954	-0.069
C3	-0.927	0.979	-0.083
H4	-1.322	1.926	-0.268
C5	0.390	0.872	0.140
H6	0.950	1.755	0.105
C7	1.112	-0.383	0.412
H8	0.530	-1.228	0.086
H9	1.283	-0.460	1.484
C10	2.473	-0.404	-0.305
H11	2.325	-0.334	-1.378
H12	3.085	0.429	0.017
H13	2.997	-1.329	-0.090

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1361	1.3549	2.0634	2.3735	3.2884	2.9427	2.5803	3.4534	4.2661	4.3083	4.8862	4.9324
N2	1.1361		2.4909	3.1169	3.4231	4.3881	3.6862	3.0444	4.1172	5.0074	5.0357	5.7522	5.5079
C3	1.3549	2.4909		1.0422	1.3404	2.0397	2.5014	2.6504	3.0676	3.6775	3.7386	4.0506	4.5527
H4	2.0634	3.1169	1.0422		2.0516	2.3087	3.4227	3.6746	3.9431	4.4530	4.4312	4.6624	5.4108
C5	2.3735	3.4231	1.3404	2.0516		1.0462	1.4724	2.1051	2.0920	2.4826	2.7386	2.7333	3.4191
H6	3.2884	4.3881	2.0397	2.3087	1.0462		2.1655	3.0124	2.6302	2.6730	2.9069	2.5141	3.7062
C7	2.9427	3.6862	2.5014	3.4227	1.4724	2.1655		1.0766	1.0884	1.5391	2.1627	2.1698	2.1682
H8	2.5803	3.0444	2.6504	3.6746	2.1051	3.0124	1.0766		1.7635	2.1472	2.4830	3.0461	2.4754
H9	3.4534	4.1172	3.0676	3.9431	2.0920	2.6302	1.0884	1.7635		2.1498	3.0481	2.4877	2.4839
C10	4.2661	5.0074	3.6775	4.4530	2.4826	2.6730	1.5391	2.1472	2.1498		1.0849	1.0822	1.0851
H11	4.3083	5.0357	3.7386	4.4312	2.7386	2.9069	2.1627	2.4830	3.0481	1.0849		1.7623	1.7608
H12	4.8862	5.7522	4.0506	4.6624	2.7333	2.5141	2.1698	3.0461	2.4877	1.0822	1.7623		1.7637
H13	4.9324	5.5079	4.5527	5.4108	3.4191	3.7062	2.1682	2.4754	2.4839	1.0851	1.7608	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.224	C1	C3	C5	123.430
N2	C1	C3	179.104	C3	C5	H6	116.907
C3	C5	C7	125.503	H4	C3	C5	118.345
C5	C7	H8	110.386	C5	C7	H9	108.629
C5	C7	C10	111.027	H6	C5	C7	117.585
C7	C10	H11	109.803	C7	C10	H12	110.529
C7	C10	H13	110.230	H8	C7	H9	109.090
H8	C7	C10	109.068	H9	C7	C10	108.598
H11	C10	H12	108.826	H11	C10	H13	108.474
H12	C10	H13	108.934

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

using model chemistry: HF/TZVP

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	0.066
2	N	-0.133
3	C	-0.242
4	H	0.156
5	C	-0.082
6	H	0.129
7	C	-0.117
8	H	0.112
9	H	0.096
10	C	-0.257
11	H	0.088
12	H	0.079
13	H	0.104

	x	y	z	Total
	3.711	2.677	0.083	4.576
CHELPG
AIM
ESP

	x	y	z
x	11.819	1.015	0.474
y	1.015	8.230	-0.142
z	0.474	-0.142	6.351

<r²>	200.619
(<r²>)^1/2	14.164

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

using model chemistry: HF/TZVP

States and conformations

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