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	hartrees
Energy at 0K	-249.346186
Energy at 298.15K	-249.352817
Nuclear repulsion energy	194.474824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3044	13.47
2	A	3165	3022	28.96
3	A	3149	3007	1.83
4	A	3119	2978	15.39
5	A	3115	2974	1.94
6	A	3056	2918	7.02
7	A	3055	2917	21.07
8	A	2391	2283	10.19
9	A	1774	1694	1.95
10	A	1496	1429	10.46
11	A	1485	1417	7.52
12	A	1457	1391	9.51
13	A	1420	1356	2.32
14	A	1354	1292	1.46
15	A	1333	1273	0.41
16	A	1298	1239	5.98
17	A	1222	1166	0.15
18	A	1140	1088	0.54
19	A	1093	1044	4.27
20	A	1066	1018	0.38
21	A	1006	960	31.19
22	A	956	912	9.61
23	A	950	907	5.16
24	A	904	863	0.47
25	A	770	735	0.70
26	A	568	542	0.54
27	A	452	432	0.57
28	A	385	367	0.68
29	A	293	279	1.20
30	A	264	252	4.82
31	A	209	199	1.16
32	A	135	129	3.82
33	A	71	68	2.04

Atom	x (Å)	y (Å)	z (Å)
H1	3.607	0.270	0.090
H2	3.083	-1.137	-0.820
H3	2.736	-1.034	0.913
C4	2.795	-0.457	-0.012
H5	1.475	0.819	-1.232
C6	1.502	0.220	-0.322
H7	0.401	-0.454	1.334
C8	0.404	0.143	0.425
C9	-0.881	0.855	0.096
N10	-2.894	-0.804	-0.162
C11	-2.007	-0.066	-0.053
H12	-0.776	1.427	-0.831
H13	-1.143	1.570	0.884

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7560	1.7711	1.0946	2.5679	2.1446	3.5135	3.2226	4.5252	6.5940	5.6259	4.6253	4.9875
H2	1.7560		1.7705	1.0945	2.5656	2.1422	3.5066	3.2198	4.5295	6.0227	5.2581	4.6330	5.3000
H3	1.7711	1.7705		1.0915	3.1021	2.1488	2.4417	2.6571	4.1608	5.7363	4.9362	4.6290	4.6716
C4	1.0946	1.0945	1.0915		2.2048	1.4921	2.7461	2.5040	3.9046	5.7021	4.8187	4.1200	4.5190
H5	2.5679	2.5656	3.1021	2.2048		1.0898	3.0585	2.0852	2.7038	4.7819	3.7811	2.3655	3.4483
C6	2.1446	2.1422	2.1488	1.4921	1.0898		2.0993	1.3305	2.5012	4.5174	3.5318	2.6280	3.2051
H7	3.5135	3.5066	2.4417	2.7461	3.0585	2.0993		1.0874	2.2113	3.6363	2.8066	3.1000	2.5855
C8	3.2226	3.2198	2.6571	2.5040	2.0852	1.3305	1.0874		1.5050	3.4816	2.4673	2.1488	2.1539
C9	4.5252	4.5295	4.1608	3.9046	2.7038	2.5012	2.2113	1.5050		2.6216	1.4627	1.0939	1.0966
N10	6.5940	6.0227	5.7363	5.7021	4.7819	4.5174	3.6363	3.4816	2.6216		1.1590	3.1482	3.1308
C11	5.6259	5.2581	4.9362	4.8187	3.7811	3.5318	2.8066	2.4673	1.4627	1.1590		2.0856	2.0748
H12	4.6253	4.6330	4.6290	4.1200	2.3655	2.6280	3.1000	2.1488	1.0939	3.1482	2.0856		1.7596
H13	4.9875	5.3000	4.6716	4.5190	3.4483	3.2051	2.5855	2.1539	1.0966	3.1308	2.0748	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.667	H1	C4	H3	108.221
H1	C4	C6	111.082	H2	C4	H3	108.173
H2	C4	C6	110.892	H3	C4	C6	111.615
C4	C6	H5	116.418	C4	C6	C8	124.936
H5	C6	C8	118.646	C6	C8	H7	120.175
C6	C8	C9	123.677	H7	C8	C9	116.146
C8	C9	C11	112.472	C8	C9	H12	110.547
C8	C9	H13	110.786	C9	C11	N10	179.327
C11	C9	H12	108.468	C11	C9	H13	107.461
H12	C9	H13	106.891

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: B1B95/6-31G**

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	H	0.139
2	H	0.143
3	H	0.133
4	C	-0.399
5	H	0.109
6	C	-0.078
7	H	0.124
8	C	-0.072
9	C	-0.330
10	N	-0.457
11	C	0.330
12	H	0.175
13	H	0.183

	x	y	z	Total
	3.599	2.201	0.295	4.229
CHELPG
AIM
ESP

	x	y	z
x	11.640	0.457	-0.820
y	0.457	6.608	-0.390
z	-0.820	-0.390	6.428

<r²>	233.847
(<r²>)^1/2	15.292

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)