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	hartrees
Energy at 0K	-249.440600
Energy at 298.15K	-249.447448
HF Energy	-249.440600
Nuclear repulsion energy	196.752788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3070	1.95
2	A'	3179	3041	6.46
3	A'	3141	3005	24.79
4	A'	3055	2922	18.14
5	A'	3036	2904	15.78
6	A'	2382	2278	29.42
7	A'	1735	1659	28.00
8	A'	1513	1447	5.70
9	A'	1469	1405	13.73
10	A'	1430	1367	7.86
11	A'	1391	1330	5.45
12	A'	1348	1290	1.30
13	A'	1315	1258	2.85
14	A'	1123	1074	2.67
15	A'	1078	1031	4.38
16	A'	997	954	2.46
17	A'	909	870	4.75
18	A'	586	560	0.52
19	A'	521	498	0.02
20	A'	269	258	1.18
21	A'	152	146	4.35
22	A"	3127	2991	28.20
23	A"	3063	2930	8.50
24	A"	1502	1437	10.06
25	A"	1299	1242	0.23
26	A"	1111	1063	1.82
27	A"	999	955	37.38
28	A"	862	824	10.64
29	A"	742	710	0.33
30	A"	499	477	5.29
31	A"	266	255	0.00
32	A"	171	163	0.01
33	A"	120	115	3.51

Atom	x (Å)	y (Å)	z (Å)
N1	-1.507	2.754	0.000
C2	-0.836	1.818	0.000
H3	1.068	0.845	0.000
C4	0.000	0.662	0.000
H5	-1.588	-0.684	0.000
C6	-0.507	-0.572	0.000
H7	-0.024	-2.428	0.870
H8	-0.024	-2.428	-0.870
C9	0.290	-1.839	0.000
H10	2.292	-2.655	0.000
H11	2.149	-1.136	-0.886
H12	2.149	-1.136	0.886
C13	1.806	-1.678	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1519	3.2057	2.5785	3.4391	3.4736	5.4600	5.4600	4.9323	6.6099	5.4115	5.4115	5.5334
C2	1.1519		2.1381	1.4267	2.6127	2.4129	4.4097	4.4097	3.8266	5.4581	4.2918	4.2918	4.3818
H3	3.2057	2.1381		1.0837	3.0646	2.1185	3.5585	3.5585	2.7944	3.7076	2.4242	2.4242	2.6282
C4	2.5785	1.4267	1.0837		2.0814	1.3340	3.2102	3.2102	2.5177	4.0317	2.9386	2.9386	2.9556
H5	3.4391	2.6127	3.0646	2.0814		1.0870	2.4988	2.4988	2.2049	4.3520	3.8671	3.8671	3.5367
C6	3.4736	2.4129	2.1185	1.3340	1.0870		2.1057	2.1057	1.4966	3.4887	2.8557	2.8557	2.5635
H7	5.4600	4.4097	3.5585	3.2102	2.4988	2.1057		1.7406	1.0969	2.4850	3.0784	2.5286	2.1615
H8	5.4600	4.4097	3.5585	3.2102	2.4988	2.1057	1.7406		1.0969	2.4850	2.5286	3.0784	2.1615
C9	4.9323	3.8266	2.7944	2.5177	2.2049	1.4966	1.0969	1.0969		2.1618	2.1758	2.1758	1.5247
H10	6.6099	5.4581	3.7076	4.0317	4.3520	3.4887	2.4850	2.4850	2.1618		1.7641	1.7641	1.0914
H11	5.4115	4.2918	2.4242	2.9386	3.8671	2.8557	3.0784	2.5286	2.1758	1.7641		1.7713	1.0932
H12	5.4115	4.2918	2.4242	2.9386	3.8671	2.8557	2.5286	3.0784	2.1758	1.7641	1.7713		1.0932
C13	5.5334	4.3818	2.6282	2.9556	3.5367	2.5635	2.1615	2.1615	1.5247	1.0914	1.0932	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.787	C2	C4	H3	116.130
C2	C4	C6	121.825	H3	C4	C6	122.045
C4	C6	H5	118.215	C4	C6	C9	125.508
H5	C6	C9	116.276	C6	C9	H7	107.565
C6	C9	H8	107.565	C6	C9	C13	116.091
H7	C9	H8	105.007	H7	C9	C13	110.001
H8	C9	C13	110.001	C9	C13	H10	110.353
C9	C13	H11	111.360	C9	C13	H12	111.360
H10	C13	H11	107.700	H10	C13	H12	107.700
H11	C13	H12	108.215

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

using model chemistry: wB97X-D/6-311G**

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	-0.245
2	C	0.058
3	H	0.158
4	C	-0.111
5	H	0.145
6	C	-0.098
7	H	0.144
8	H	0.144
9	C	-0.223
10	H	0.133
11	H	0.129
12	H	0.129
13	C	-0.363

	x	y	z	Total
	2.187	-4.398	0.000	4.912
CHELPG
AIM
ESP

	x	y	z
x	8.325	-1.730	0.000
y	-1.730	12.613	0.000
z	0.000	0.000	5.676

<r²>	225.472
(<r²>)^1/2	15.016

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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