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	hartrees
Energy at 0K	-41.062861
Energy at 298.15K	-41.070027
Nuclear repulsion energy	103.660528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3073	6.92
2	A'	3309	3020	14.41
3	A'	3240	2957	57.75
4	A'	3153	2878	14.33
5	A'	3145	2870	50.99
6	A'	2465	2249	68.73
7	A'	1818	1659	22.21
8	A'	1647	1502	6.00
9	A'	1625	1483	8.37
10	A'	1562	1425	6.46
11	A'	1517	1385	7.21
12	A'	1450	1323	3.65
13	A'	1422	1297	4.74
14	A'	1205	1099	0.95
15	A'	1143	1043	1.40
16	A'	1046	955	8.42
17	A'	948	865	3.60
18	A'	614	560	0.42
19	A'	551	503	0.02
20	A'	280	255	1.55
21	A'	162	148	4.43
22	A"	3238	2955	65.53
23	A"	3184	2905	17.33
24	A"	1643	1499	9.48
25	A"	1403	1280	0.99
26	A"	1231	1123	3.13
27	A"	1102	1006	47.19
28	A"	961	877	13.11
29	A"	824	752	0.51
30	A"	530	484	3.50
31	A"	290	265	0.00
32	A"	186	169	0.05
33	A"	122	111	3.57

Atom	x (Å)	y (Å)	z (Å)
N1	-1.362	2.964	0.000
C2	-0.765	1.973	0.000
H3	1.066	0.864	0.000
C4	0.000	0.743	0.000
H5	-1.667	-0.510	0.000
C6	-0.589	-0.463	0.000
H7	-0.226	-2.361	0.868
H8	-0.226	-2.361	-0.868
C9	0.122	-1.802	0.000
H10	2.063	-2.760	0.000
H11	2.043	-1.244	-0.881
H12	2.043	-1.244	0.881
C13	1.660	-1.752	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1569	3.2103	2.6053	3.4875	3.5130	5.5134	5.5134	4.9916	6.6707	5.4840	5.4840	5.6014
C2	1.1569		2.1405	1.4484	2.6423	2.4426	4.4529	4.4529	3.8779	5.5138	4.3596	4.3596	4.4450
H3	3.2103	2.1405		1.0730	3.0590	2.1213	3.5812	3.5812	2.8284	3.7591	2.4845	2.4845	2.6830
C4	2.6053	1.4484	1.0730		2.0853	1.3420	3.2310	3.2310	2.5479	4.0656	2.9826	2.9826	2.9970
H5	3.4875	2.6423	3.0590	2.0853		1.0789	2.5006	2.5006	2.2064	4.3557	3.8825	3.8825	3.5508
C6	3.5130	2.4426	2.1213	1.3420	1.0789		2.1182	2.1182	1.5160	3.5084	2.8827	2.8827	2.5920
H7	5.5134	4.4529	3.5812	3.2310	2.5006	2.1182		1.7350	1.0892	2.4802	3.0744	2.5292	2.1633
H8	5.5134	4.4529	3.5812	3.2310	2.5006	2.1182	1.7350		1.0892	2.4802	2.5292	3.0744	2.1633
C9	4.9916	3.8779	2.8284	2.5479	2.2064	1.5160	1.0892	1.0892		2.1645	2.1854	2.1854	1.5385
H10	6.6707	5.5138	3.7591	4.0656	4.3557	3.5084	2.4802	2.4802	2.1645		1.7538	1.7538	1.0856
H11	5.4840	4.3596	2.4845	2.9826	3.8825	2.8827	3.0744	2.5292	2.1854	1.7538		1.7610	1.0866
H12	5.4840	4.3596	2.4845	2.9826	3.8825	2.8827	2.5292	3.0744	2.1854	1.7538	1.7610		1.0866
C13	5.6014	4.4450	2.6830	2.9970	3.5508	2.5920	2.1633	2.1633	1.5385	1.0856	1.0866	1.0866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.243	C2	C4	H3	115.379
C2	C4	C6	122.118	H3	C4	C6	122.503
C4	C6	H5	118.535	C4	C6	C9	126.017
H5	C6	C9	115.448	C6	C9	H7	107.665
C6	C9	H8	107.665	C6	C9	C13	116.114
H7	C9	H8	105.584	H7	C9	C13	109.640
H8	C9	C13	109.640	C9	C13	H10	109.941
C9	C13	H11	111.556	C9	C13	H12	111.556
H10	C13	H11	107.683	H10	C13	H12	107.683
H11	C13	H12	108.264

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

using model chemistry: HF/CEP-121G

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	N	0.145
2	C	-0.444
3	H	0.224
4	C	-0.042
5	H	0.193
6	C	-0.056
7	H	0.159
8	H	0.159
9	C	-0.329
10	H	0.158
11	H	0.153
12	H	0.153
13	C	-0.472

	x	y	z	Total
	2.001	-4.899	0.000	5.291
CHELPG
AIM
ESP

	x	y	z
x	7.662	-1.074	0.000
y	-1.074	12.521	0.000
z	0.000	0.000	5.554

<r²>	180.650
(<r²>)^1/2	13.441

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

using model chemistry: HF/CEP-121G

States and conformations

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