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	hartrees
Energy at 0K	-248.058179
Energy at 298.15K	-248.064961
Nuclear repulsion energy	197.671221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3057	2.39
2	A'	3101	3051	1.57
3	A'	3083	3033	9.03
4	A'	2984	2936	10.10
5	A'	2950	2903	6.93
6	A'	2298	2261	25.23
7	A'	1681	1655	33.20
8	A'	1432	1410	7.56
9	A'	1378	1356	22.97
10	A'	1348	1326	10.56
11	A'	1318	1297	3.12
12	A'	1273	1253	0.74
13	A'	1236	1216	1.95
14	A'	1103	1086	7.10
15	A'	1064	1047	7.23
16	A'	959	944	1.02
17	A'	912	898	6.44
18	A'	573	563	1.20
19	A'	501	493	0.35
20	A'	264	260	1.12
21	A'	143	141	3.99
22	A"	3062	3013	9.20
23	A"	2976	2928	2.79
24	A"	1422	1399	10.67
25	A"	1222	1203	0.04
26	A"	1048	1031	1.27
27	A"	960	945	24.50
28	A"	828	815	7.39
29	A"	708	696	1.66
30	A"	493	486	6.76
31	A"	279	274	0.06
32	A"	200	197	0.46
33	A"	134	132	3.19

Atom	x (Å)	y (Å)	z (Å)
N1	-1.398	2.795	0.000
C2	-0.773	1.811	0.000
H3	1.089	0.769	0.000
C4	0.000	0.638	0.000
H5	-1.629	-0.683	0.000
C6	-0.536	-0.590	0.000
H7	-0.077	-2.448	0.872
H8	-0.077	-2.448	-0.872
C9	0.245	-1.843	0.000
H10	2.259	-2.637	0.000
H11	2.078	-1.107	-0.890
H12	2.078	-1.107	0.890
C13	1.741	-1.666	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1654	3.2075	2.5706	3.4851	3.4931	5.4767	5.4767	4.9206	6.5478	5.3012	5.3012	5.4545
C2	1.1654		2.1340	1.4053	2.6363	2.4129	4.4028	4.4028	3.7935	5.3830	4.1762	4.1762	4.2908
H3	3.2075	2.1340		1.0968	3.0813	2.1182	3.5310	3.5310	2.7452	3.6011	2.3004	2.3004	2.5205
C4	2.5706	1.4053	1.0968		2.0968	1.3396	3.2073	3.2073	2.4930	3.9779	2.8559	2.8559	2.8874
H5	3.4851	2.6363	3.0813	2.0968		1.0972	2.5075	2.5075	2.2044	4.3513	3.8361	3.8361	3.5110
C6	3.4931	2.4129	2.1182	1.3396	1.0972		2.1031	2.1031	1.4765	3.4638	2.8093	2.8093	2.5184
H7	5.4767	4.4028	3.5310	3.2073	2.5075	2.1031		1.7444	1.1089	2.5000	3.0895	2.5376	2.1629
H8	5.4767	4.4028	3.5310	3.2073	2.5075	2.1031	1.7444		1.1089	2.5000	2.5376	3.0895	2.1629
C9	4.9206	3.7935	2.7452	2.4930	2.2044	1.4765	1.1089	1.1089		2.1644	2.1666	2.1666	1.5070
H10	6.5478	5.3830	3.6011	3.9779	4.3513	3.4638	2.5000	2.5000	2.1644		1.7788	1.7788	1.1004
H11	5.3012	4.1762	2.3004	2.8559	3.8361	2.8093	3.0895	2.5376	2.1666	1.7788		1.7804	1.1033
H12	5.3012	4.1762	2.3004	2.8559	3.8361	2.8093	2.5376	3.0895	2.1666	1.7788	1.7804		1.1033
C13	5.4545	4.2908	2.5205	2.8874	3.5110	2.5184	2.1629	2.1629	1.5070	1.1004	1.1033	1.1033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.016	C2	C4	H3	116.507
C2	C4	C6	123.037	H3	C4	C6	120.456
C4	C6	H5	118.406	C4	C6	C9	124.501
H5	C6	C9	117.093	C6	C9	H7	108.025
C6	C9	H8	108.025	C6	C9	C13	115.151
H7	C9	H8	103.724	H7	C9	C13	110.625
H8	C9	C13	110.625	C9	C13	H10	111.262
C9	C13	H11	111.259	C9	C13	H12	111.259
H10	C13	H11	107.645	H10	C13	H12	107.645
H11	C13	H12	107.584

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.304
2	C	0.224
3	H	0.155
4	C	-0.200
5	H	0.150
6	C	-0.045
7	H	0.167
8	H	0.167
9	C	-0.305
10	H	0.158
11	H	0.165
12	H	0.165
13	C	-0.495

	x	y	z	Total
	2.071	-4.486	0.000	4.941
CHELPG
AIM
ESP

	x	y	z
x	8.382	-2.000	0.000
y	-2.000	13.308	0.000
z	0.000	0.000	5.623

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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