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	hartrees
Energy at 0K	-249.230002
Energy at 298.15K	-249.236691
HF Energy	-249.230002
Nuclear repulsion energy	195.815042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3065	1.93
2	A'	3085	3048	5.16
3	A'	3052	3015	19.39
4	A'	2975	2939	16.46
5	A'	2939	2904	12.57
6	A'	2241	2214	23.72
7	A'	1641	1621	29.48
8	A'	1455	1437	5.85
9	A'	1406	1389	20.32
10	A'	1368	1351	6.23
11	A'	1332	1316	4.94
12	A'	1292	1276	1.72
13	A'	1253	1238	1.23
14	A'	1085	1072	3.77
15	A'	1047	1034	6.11
16	A'	964	952	0.88
17	A'	882	872	6.16
18	A'	566	559	0.71
19	A'	499	493	0.07
20	A'	252	249	1.18
21	A'	141	139	3.70
22	A"	3041	3005	19.69
23	A"	2956	2921	5.71
24	A"	1450	1433	9.05
25	A"	1242	1227	0.19
26	A"	1060	1048	1.58
27	A"	961	949	30.87
28	A"	826	816	6.90
29	A"	711	703	0.88
30	A"	477	471	4.53
31	A"	268	265	0.05
32	A"	178	176	0.19
33	A"	127	125	3.35

Atom	x (Å)	y (Å)	z (Å)
N1	-1.443	2.815	0.000
C2	-0.813	1.832	0.000
H3	1.078	0.830	0.000
C4	0.000	0.664	0.000
H5	-1.612	-0.679	0.000
C6	-0.523	-0.578	0.000
H7	-0.066	-2.447	0.873
H8	-0.066	-2.447	-0.873
C9	0.260	-1.854	0.000
H10	2.258	-2.704	0.000
H11	2.136	-1.176	-0.889
H12	2.136	-1.176	0.889
C13	1.782	-1.715	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1679	3.2091	2.5910	3.4986	3.5159	5.5089	5.5089	4.9706	6.6456	5.4345	5.4345	5.5613
C2	1.1679		2.1400	1.4236	2.6357	2.4277	4.4305	4.4305	3.8396	5.4780	4.3055	4.3055	4.3952
H3	3.2091	2.1400		1.0912	3.0850	2.1328	3.5793	3.5793	2.8067	3.7263	2.4363	2.4363	2.6412
C4	2.5910	1.4236	1.0912		2.0979	1.3472	3.2310	3.2310	2.5312	4.0546	2.9561	2.9561	2.9722
H5	3.4986	2.6357	3.0850	2.0979		1.0936	2.5052	2.5052	2.2105	4.3677	3.8844	3.8844	3.5486
C6	3.5159	2.4277	2.1328	1.3472	1.0936		2.1125	2.1125	1.4975	3.5007	2.8673	2.8673	2.5703
H7	5.5089	4.4305	3.5793	3.2310	2.5052	2.1125		1.7455	1.1041	2.4957	3.0936	2.5429	2.1706
H8	5.5089	4.4305	3.5793	3.2310	2.5052	2.1125	1.7455		1.1041	2.4957	2.5429	3.0936	2.1706
C9	4.9706	3.8396	2.8067	2.5312	2.2105	1.4975	1.1041	1.1041		2.1709	2.1843	2.1843	1.5280
H10	6.6456	5.4780	3.7263	4.0546	4.3677	3.5007	2.4957	2.4957	2.1709		1.7724	1.7724	1.0975
H11	5.4345	4.3055	2.4363	2.9561	3.8844	2.8673	3.0936	2.5429	2.1843	1.7724		1.7785	1.0988
H12	5.4345	4.3055	2.4363	2.9561	3.8844	2.8673	2.5429	3.0936	2.1843	1.7724	1.7785		1.0988
C13	5.5613	4.3952	2.6412	2.9722	3.5486	2.5703	2.1706	2.1706	1.5280	1.0975	1.0988	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	177.869	C2	C4	H3	116.006
C2	C4	C6	122.342	H3	C4	C6	121.652
C4	C6	H5	118.155	C4	C6	C9	125.608
H5	C6	C9	116.236	C6	C9	H7	107.619
C6	C9	H8	107.619	C6	C9	C13	116.324
H7	C9	H8	104.450	H7	C9	C13	110.066
H8	C9	C13	110.066	C9	C13	H10	110.484
C9	C13	H11	111.465	C9	C13	H12	111.465
H10	C13	H11	107.603	H10	C13	H12	107.603
H11	C13	H12	108.050

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.043
2	C	-0.281
3	H	0.097
4	C	0.017
5	H	0.101
6	C	-0.106
7	H	0.080
8	H	0.080
9	C	-0.035
10	H	0.090
11	H	0.088
12	H	0.088
13	C	-0.259

	x	y	z	Total
	2.152	-4.524	0.000	5.010
CHELPG
AIM
ESP

	x	y	z
x	9.453	-2.167	0.000
y	-2.167	14.431	0.000
z	0.000	0.000	6.791

<r²>	227.665
(<r²>)^1/2	15.089

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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