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	hartrees
Energy at 0K	-248.664061
Energy at 298.15K	-248.670899
HF Energy	-247.837547
Nuclear repulsion energy	195.884737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3071	1.44
2	A'	3212	3026	6.98
3	A'	3204	3019	19.30
4	A'	3112	2932	13.59
5	A'	3088	2909	12.34
6	A'	2209	2082	0.00
7	A'	1728	1628	8.10
8	A'	1572	1482	5.73
9	A'	1537	1448	7.53
10	A'	1476	1391	6.62
11	A'	1428	1346	5.98
12	A'	1369	1290	0.30
13	A'	1336	1258	3.03
14	A'	1150	1084	2.38
15	A'	1097	1033	2.38
16	A'	1009	951	2.14
17	A'	930	876	3.38
18	A'	581	548	0.67
19	A'	506	476	0.04
20	A'	267	251	1.09
21	A'	152	143	4.35
22	A"	3201	3016	20.49
23	A"	3126	2945	8.99
24	A"	1565	1475	8.27
25	A"	1331	1254	0.14
26	A"	1145	1079	1.24
27	A"	1012	953	33.13
28	A"	860	810	7.52
29	A"	753	709	0.25
30	A"	472	444	5.50
31	A"	295	278	0.00
32	A"	179	168	0.00
33	A"	117	111	3.82

Atom	x (Å)	y (Å)	z (Å)
N1	-1.549	2.762	0.000
C2	-0.854	1.806	0.000
H3	1.068	0.851	0.000
C4	0.000	0.659	0.000
H5	-1.582	-0.711	0.000
C6	-0.499	-0.589	0.000
H7	0.014	-2.444	0.872
H8	0.014	-2.444	-0.872
C9	0.313	-1.848	0.000
H10	2.329	-2.622	0.000
H11	2.152	-1.104	-0.886
H12	2.152	-1.104	0.886
C13	1.823	-1.654	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1823	3.2408	2.6120	3.4736	3.5121	5.5053	5.5053	4.9714	6.6352	5.4253	5.4253	5.5559
C2	1.1823		2.1464	1.4298	2.6199	2.4211	4.4243	4.4243	3.8350	5.4529	4.2769	4.2769	4.3741
H3	3.2408	2.1464		1.0854	3.0761	2.1284	3.5680	3.5680	2.8023	3.6945	2.4049	2.4049	2.6157
C4	2.6120	1.4298	1.0854		2.0926	1.3442	3.2234	3.2234	2.5259	4.0234	2.9200	2.9200	2.9446
H5	3.4736	2.6199	3.0761	2.0926		1.0896	2.5116	2.5116	2.2089	4.3524	3.8575	3.8575	3.5324
C6	3.5121	2.4211	2.1284	1.3442	1.0896		2.1127	2.1127	1.4972	3.4825	2.8422	2.8422	2.5540
H7	5.5053	4.4243	3.5680	3.2234	2.5116	2.1127		1.7437	1.0980	2.4805	3.0753	2.5234	2.1582
H8	5.5053	4.4243	3.5680	3.2234	2.5116	2.1127	1.7437		1.0980	2.4805	2.5234	3.0753	2.1582
C9	4.9714	3.8350	2.8023	2.5259	2.2089	1.4972	1.0980	1.0980		2.1599	2.1727	2.1727	1.5225
H10	6.6352	5.4529	3.6945	4.0234	4.3524	3.4825	2.4805	2.4805	2.1599		1.7659	1.7659	1.0925
H11	5.4253	4.2769	2.4049	2.9200	3.8575	2.8422	3.0753	2.5234	2.1727	1.7659		1.7721	1.0932
H12	5.4253	4.2769	2.4049	2.9200	3.8575	2.8422	2.5234	3.0753	2.1727	1.7659	1.7721		1.0932
C13	5.5559	4.3741	2.6157	2.9446	3.5324	2.5540	2.1582	2.1582	1.5225	1.0925	1.0932	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.309	C2	C4	H3	116.495
C2	C4	C6	121.533	H3	C4	C6	121.972
C4	C6	H5	118.212	C4	C6	C9	125.397
H5	C6	C9	116.391	C6	C9	H7	108.008
C6	C9	H8	108.008	C6	C9	C13	115.502
H7	C9	H8	105.131	H7	C9	C13	109.833
H8	C9	C13	109.833	C9	C13	H10	110.291
C9	C13	H11	111.269	C9	C13	H12	111.269
H10	C13	H11	107.789	H10	C13	H12	107.789
H11	C13	H12	108.295

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

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

States and conformations

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