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	hartrees
Energy at 0K	-248.661205
Energy at 298.15K	-248.667849
HF Energy	-247.836329
Nuclear repulsion energy	193.888918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3032	12.63
2	A	3205	3020	21.04
3	A	3192	3008	3.05
4	A	3177	2993	14.01
5	A	3158	2975	1.75
6	A	3101	2922	6.92
7	A	3100	2921	15.10
8	A	2221	2093	0.38
9	A	1765	1663	0.60
10	A	1557	1467	9.66
11	A	1543	1454	7.36
12	A	1524	1435	9.47
13	A	1476	1391	3.16
14	A	1398	1317	1.29
15	A	1365	1286	0.08
16	A	1343	1265	3.76
17	A	1259	1186	0.14
18	A	1171	1103	0.81
19	A	1120	1055	2.18
20	A	1103	1039	0.32
21	A	1010	951	34.91
22	A	987	930	9.17
23	A	959	904	3.15
24	A	924	871	0.57
25	A	771	727	0.45
26	A	567	534	0.70
27	A	458	432	0.36
28	A	367	346	0.54
29	A	293	276	0.96
30	A	269	253	4.87
31	A	202	190	0.98
32	A	136	128	3.51
33	A	73	69	2.23

Atom	x (Å)	y (Å)	z (Å)
H1	3.607	0.251	0.074
H2	3.061	-1.184	-0.789
H3	2.715	-1.013	0.940
C4	2.787	-0.471	-0.005
H5	1.468	0.782	-1.263
C6	1.498	0.214	-0.333
H7	0.405	-0.398	1.361
C8	0.402	0.169	0.432
C9	-0.880	0.878	0.084
N10	-2.886	-0.833	-0.152
C11	-1.997	-0.064	-0.053
H12	-0.768	1.428	-0.857
H13	-1.145	1.610	0.856

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7612	1.7728	1.0947	2.5780	2.1478	3.5114	3.2259	4.5304	6.5864	5.6136	4.6247	5.0040
H2	1.7612		1.7723	1.0946	2.5746	2.1459	3.5067	3.2240	4.5325	5.9913	5.2320	4.6351	5.3108
H3	1.7728	1.7723		1.0927	3.1044	2.1472	2.4278	2.6478	4.1517	5.7098	4.9081	4.6174	4.6681
C4	1.0947	1.0946	1.0927		2.2121	1.4960	2.7474	2.5083	3.9083	5.6867	4.8013	4.1191	4.5315
H5	2.5780	2.5746	3.1044	2.2121		1.0904	3.0679	2.0943	2.7087	4.7751	3.7665	2.3623	3.4651
C6	2.1478	2.1459	2.1472	1.4960	1.0904		2.1074	1.3377	2.5040	4.5112	3.5171	2.6232	3.2172
H7	3.5114	3.5067	2.4278	2.7474	3.0679	2.1074		1.0890	2.2158	3.6480	2.8065	3.1026	2.5862
C8	3.2259	3.2240	2.6478	2.5083	2.0943	1.3377	1.0890		1.5051	3.4864	2.4579	2.1472	2.1558
C9	4.5304	4.5325	4.1517	3.9083	2.7087	2.5040	2.2158	1.5051		2.6468	1.4673	1.0952	1.0969
N10	6.5864	5.9913	5.7098	5.6867	4.7751	4.5112	3.6480	3.4864	2.6468		1.1796	3.1771	3.1643
C11	5.6136	5.2320	4.9081	4.8013	3.7665	3.5171	2.8065	2.4579	1.4673	1.1796		2.0936	2.0865
H12	4.6247	4.6351	4.6174	4.1191	2.3623	2.6232	3.1026	2.1472	1.0952	3.1771	2.0936		1.7634
H13	5.0040	5.3108	4.6681	4.5315	3.4651	3.2172	2.5862	2.1558	1.0969	3.1643	2.0865	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.106	H1	C4	H3	108.276
H1	C4	C6	111.050	H2	C4	H3	108.237
H2	C4	C6	110.901	H3	C4	C6	111.122
C4	C6	H5	116.706	C4	C6	C8	124.447
H5	C6	C8	118.847	C6	C8	H7	120.207
C6	C8	C9	123.376	H7	C8	C9	116.418
C8	C9	C11	111.560	C8	C9	H12	110.337
C8	C9	H13	110.918	C9	C11	N10	179.169
C11	C9	H12	108.712	C11	C9	H13	108.054
H12	C9	H13	107.114

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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