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	hartrees
Energy at 0K	-249.345955
Energy at 298.15K	-249.352856
HF Energy	-249.345955
Nuclear repulsion energy	196.566483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3059	1.95
2	A'	3201	3031	5.12
3	A'	3169	3001	17.38
4	A'	3086	2922	15.28
5	A'	3073	2910	10.45
6	A'	2428	2299	26.50
7	A'	1750	1657	24.12
8	A'	1538	1456	5.31
9	A'	1500	1420	8.47
10	A'	1445	1369	7.01
11	A'	1403	1329	6.84
12	A'	1349	1278	0.61
13	A'	1317	1247	2.41
14	A'	1130	1071	2.68
15	A'	1086	1028	3.72
16	A'	1002	949	2.24
17	A'	921	872	3.47
18	A'	584	553	0.55
19	A'	517	489	0.03
20	A'	273	259	1.22
21	A'	161	153	4.33
22	A"	3163	2995	21.21
23	A"	3102	2938	7.15
24	A"	1526	1445	8.56
25	A"	1306	1237	0.22
26	A"	1121	1062	1.36
27	A"	1014	960	31.34
28	A"	869	823	7.67
29	A"	751	711	0.45
30	A"	505	478	6.45
31	A"	277	263	0.00
32	A"	191	181	0.05
33	A"	131	124	3.51

Atom	x (Å)	y (Å)	z (Å)
N1	-1.484	2.695	0.000
C2	-0.795	1.765	0.000
H3	1.031	0.825	0.000
C4	0.000	0.684	0.000
H5	-1.554	-0.638	0.000
C6	-0.513	-0.555	0.000
H7	-0.015	-2.376	0.895
H8	-0.015	-2.376	-0.895
C9	0.263	-1.811	0.000
H10	2.267	-2.632	0.000
H11	2.110	-1.118	-0.894
H12	2.110	-1.118	0.894
C13	1.788	-1.653	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1573	3.1339	2.4989	3.3335	3.3918	5.3545	5.3545	4.8327	6.5150	5.3151	5.3151	5.4410
C2	1.1573		2.0538	1.3416	2.5198	2.3371	4.3077	4.3077	3.7292	5.3581	4.1890	4.1890	4.2837
H3	3.1339	2.0538		1.0407	2.9700	2.0713	3.4845	3.4845	2.7458	3.6713	2.3954	2.3954	2.5906
C4	2.4989	1.3416	1.0407		2.0400	1.3414	3.1884	3.1884	2.5091	4.0171	2.9152	2.9152	2.9423
H5	3.3335	2.5198	2.9700	2.0400		1.0435	2.4876	2.4876	2.1623	4.3099	3.8014	3.8014	3.4921
C6	3.3918	2.3371	2.0713	1.3414	1.0435		2.0891	2.0891	1.4765	3.4706	2.8280	2.8280	2.5496
H7	5.3545	4.3077	3.4845	3.1884	2.4876	2.0891		1.7896	1.0941	2.4649	3.0495	2.4695	2.1389
H8	5.3545	4.3077	3.4845	3.1884	2.4876	2.0891	1.7896		1.0941	2.4649	2.4695	3.0495	2.1389
C9	4.8327	3.7292	2.7458	2.5091	2.1623	1.4765	1.0941	1.0941		2.1660	2.1661	2.1661	1.5333
H10	6.5150	5.3581	3.6713	4.0171	4.3099	3.4706	2.4649	2.4649	2.1660		1.7655	1.7655	1.0904
H11	5.3151	4.1890	2.3954	2.9152	3.8014	2.8280	3.0495	2.4695	2.1661	1.7655		1.7886	1.0906
H12	5.3151	4.1890	2.3954	2.9152	3.8014	2.8280	2.4695	3.0495	2.1661	1.7655	1.7886		1.0906
C13	5.4410	4.2837	2.5906	2.9423	3.4921	2.5496	2.1389	2.1389	1.5333	1.0904	1.0906	1.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.805	C2	C4	H3	118.560
C2	C4	C6	121.164	H3	C4	C6	120.276
C4	C6	H5	117.053	C4	C6	C9	125.783
H5	C6	C9	117.164	C6	C9	H7	107.796
C6	C9	H8	107.796	C6	C9	C13	115.781
H7	C9	H8	109.742	H7	C9	C13	107.824
H8	C9	C13	107.824	C9	C13	H10	110.148
C9	C13	H11	110.139	C9	C13	H12	110.139
H10	C13	H11	108.097	H10	C13	H12	108.097
H11	C13	H12	110.173

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

using model chemistry: M06-2X/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	N	-0.467
2	C	0.286
3	H	0.207
4	C	-0.167
5	H	0.191
6	C	-0.099
7	H	0.186
8	H	0.186
9	C	-0.345
10	H	0.177
11	H	0.171
12	H	0.171
13	C	-0.497

	x	y	z	Total
	2.160	-4.214	0.000	4.735
CHELPG
AIM
ESP

	x	y	z
x	7.769	-1.733	0.000
y	-1.733	11.924	0.000
z	0.000	0.000	5.041

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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