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	hartrees
Energy at 0K	-244.941302
Energy at 298.15K	-244.947509
Nuclear repulsion energy	192.009227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3107	1.10
2	A	3435	3076	11.34
3	A	3427	3069	0.63
4	A	3413	3056	11.98
5	A	3385	3032	4.25
6	A	3281	2938	0.43
7	A	3279	2936	4.01
8	A	2341	2097	8.03
9	A	1863	1668	1.88
10	A	1629	1459	11.06
11	A	1621	1452	8.94
12	A	1563	1400	10.33
13	A	1522	1363	4.19
14	A	1405	1258	0.82
15	A	1376	1232	0.32
16	A	1347	1206	4.39
17	A	1271	1139	0.22
18	A	1194	1069	1.05
19	A	1149	1029	0.81
20	A	1126	1008	2.06
21	A	1053	943	23.54
22	A	1004	899	18.41
23	A	967	866	1.17
24	A	941	843	0.92
25	A	792	710	0.41
26	A	562	504	0.72
27	A	457	409	0.39
28	A	365	327	0.09
29	A	287	257	1.43
30	A	264	236	3.63
31	A	197	177	0.82
32	A	134	120	1.75
33	A	69	61	1.31

Atom	x (Å)	y (Å)	z (Å)
H1	3.629	0.249	0.060
H2	3.071	-1.209	-0.788
H3	2.727	-1.012	0.958
C4	2.804	-0.481	-0.002
H5	1.480	0.770	-1.288
C6	1.506	0.209	-0.339
H7	0.415	-0.380	1.385
C8	0.416	0.178	0.436
C9	-0.879	0.893	0.079
N10	-2.918	-0.847	-0.149
C11	-2.013	-0.060	-0.052
H12	-0.757	1.440	-0.877
H13	-1.143	1.635	0.863

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7775	1.7917	1.1039	2.5905	2.1609	3.5328	3.2362	4.5546	6.6419	5.6519	4.6410	5.0344
H2	1.7775		1.7911	1.1040	2.5883	2.1589	3.5301	3.2360	4.5577	6.0335	5.2635	4.6560	5.3455
H3	1.7917	1.7911		1.0999	3.1267	2.1600	2.4344	2.6514	4.1723	5.7551	4.9390	4.6389	4.6898
C4	1.1039	1.1040	1.0999		2.2303	1.5085	2.7643	2.5162	3.9325	5.7358	4.8357	4.1401	4.5620
H5	2.5905	2.5883	3.1267	2.2303		1.1021	3.0977	2.1105	2.7289	4.8219	3.7965	2.3707	3.5005
C6	2.1609	2.1589	2.1600	1.5085	1.1021		2.1235	1.3385	2.5167	4.5526	3.5411	2.6319	3.2403
H7	3.5328	3.5301	2.4344	2.7643	3.0977	2.1235		1.1000	2.2361	3.6987	2.8391	3.1305	2.5997
C8	3.2362	3.2360	2.6514	2.5162	2.1105	1.3385	1.1000		1.5220	3.5367	2.4887	2.1665	2.1762
C9	4.5546	4.5577	4.1723	3.9325	2.7289	2.5167	2.2361	1.5220		2.6896	1.4864	1.1081	1.1116
N10	6.6419	6.0335	5.7551	5.7358	4.8219	4.5526	3.6987	3.5367	2.6896		1.2033	3.2295	3.2143
C11	5.6519	5.2635	4.9390	4.8357	3.7965	3.5411	2.8391	2.4887	1.4864	1.2033		2.1233	2.1131
H12	4.6410	4.6560	4.6389	4.1401	2.3707	2.6319	3.1305	2.1665	1.1081	3.2295	2.1233		1.7931
H13	5.0344	5.3455	4.6898	4.5620	3.5005	3.2403	2.5997	2.1762	1.1116	3.2143	2.1131	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.239	H1	C4	H3	108.781
H1	C4	C6	110.662	H2	C4	H3	108.724
H2	C4	C6	110.503	H3	C4	C6	110.833
C4	C6	H5	116.506	C4	C6	C8	124.102
H5	C6	C8	119.392	C6	C8	H7	120.795
C6	C8	C9	123.102	H7	C8	C9	116.103
C8	C9	C11	111.627	C8	C9	H12	109.917
C8	C9	H13	110.472	C9	C11	N10	178.975
C11	C9	H12	108.971	C11	C9	H13	107.981
H12	C9	H13	107.767

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

using model chemistry: LSDA/STO-3G

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	0.106
2	H	0.108
3	H	0.104
4	C	-0.283
5	H	0.095
6	C	-0.090
7	H	0.102
8	C	-0.097
9	C	-0.188
10	N	-0.183
11	C	0.060
12	H	0.131
13	H	0.134

	x	y	z	Total
	2.868	1.838	0.195	3.412
CHELPG
AIM
ESP

	x	y	z
x	7.064	0.410	-0.672
y	0.410	3.487	-0.240
z	-0.672	-0.240	3.408

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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