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	hartrees
Energy at 0K	-249.464314
Energy at 298.15K	-249.470989
HF Energy	-249.464314
Nuclear repulsion energy	195.060110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3030	12.00
2	A	3149	3012	24.94
3	A	3132	2996	2.78
4	A	3118	2983	1.05
5	A	3110	2975	12.35
6	A	3068	2934	4.54
7	A	3050	2918	21.87
8	A	2394	2290	13.74
9	A	1771	1694	2.12
10	A	1497	1432	12.61
11	A	1484	1420	7.81
12	A	1467	1403	10.30
13	A	1426	1365	3.81
14	A	1371	1312	1.93
15	A	1348	1290	0.38
16	A	1314	1257	5.19
17	A	1238	1185	0.12
18	A	1144	1095	0.69
19	A	1086	1039	4.91
20	A	1084	1037	0.68
21	A	999	956	43.68
22	A	962	920	10.43
23	A	948	907	2.38
24	A	910	870	1.38
25	A	776	743	0.64
26	A	579	554	0.50
27	A	459	439	0.58
28	A	383	366	0.94
29	A	296	284	1.68
30	A	270	258	5.34
31	A	204	195	0.73
32	A	134	129	4.60
33	A	60	57	2.30

Atom	x (Å)	y (Å)	z (Å)
H1	3.591	0.267	0.082
H2	3.061	-1.147	-0.812
H3	2.721	-1.025	0.919
C4	2.783	-0.460	-0.010
H5	1.460	0.808	-1.236
C6	1.491	0.221	-0.322
H7	0.405	-0.437	1.336
C8	0.403	0.152	0.426
C9	-0.882	0.862	0.091
N10	-2.866	-0.815	-0.159
C11	-2.002	-0.068	-0.053
H12	-0.782	1.423	-0.838
H13	-1.148	1.575	0.875

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7550	1.7686	1.0914	2.5627	2.1383	3.4956	3.2080	4.5119	6.5511	5.6044	4.6150	4.9792
H2	1.7550		1.7682	1.0913	2.5618	2.1384	3.4889	3.2065	4.5160	5.9718	5.2318	4.6225	5.2882
H3	1.7686	1.7682		1.0892	3.0972	2.1459	2.4259	2.6460	4.1505	5.6937	4.9160	4.6205	4.6615
C4	1.0914	1.0913	1.0892		2.2045	1.4929	2.7328	2.4955	3.8971	5.6616	4.8010	4.1154	4.5139
H5	2.5627	2.5618	3.0972	2.2045		1.0864	3.0458	2.0754	2.6922	4.7443	3.7622	2.3581	3.4415
C6	2.1383	2.1384	2.1459	1.4929	1.0864		2.0888	1.3222	2.4928	4.4816	3.5158	2.6226	3.1988
H7	3.4956	3.4889	2.4259	2.7328	3.0458	2.0888		1.0843	2.2117	3.6156	2.8030	3.0975	2.5826
C8	3.2080	3.2065	2.6460	2.4955	2.0754	1.3222	1.0843		1.5056	3.4588	2.4623	2.1486	2.1520
C9	4.5119	4.5160	4.1505	3.8971	2.6922	2.4928	2.2117	1.5056		2.6095	1.4630	1.0904	1.0923
N10	6.5511	5.9718	5.6937	5.6616	4.7443	4.4816	3.6156	3.4588	2.6095		1.1467	3.1330	3.1190
C11	5.6044	5.2318	4.9160	4.8010	3.7622	3.5158	2.8030	2.4623	1.4630	1.1467		2.0812	2.0708
H12	4.6150	4.6225	4.6205	4.1154	2.3581	2.6226	3.0975	2.1486	1.0904	3.1330	2.0812		1.7585
H13	4.9792	5.2882	4.6615	4.5139	3.4415	3.1988	2.5826	2.1520	1.0923	3.1190	2.0708	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.034	H1	C4	H3	108.396
H1	C4	C6	110.712	H2	C4	H3	108.370
H2	C4	C6	110.721	H3	C4	C6	111.458
C4	C6	H5	116.569	C4	C6	C8	124.753
H5	C6	C8	118.678	C6	C8	H7	120.127
C6	C8	C9	123.527	H7	C8	C9	116.346
C8	C9	C11	112.073	C8	C9	H12	110.697
C8	C9	H13	110.860	C9	C11	N10	178.815
C11	C9	H12	108.302	C11	C9	H13	107.378
H12	C9	H13	107.343

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	H	0.258
2	H	0.262
3	H	0.271
4	C	-0.754
5	H	0.347
6	C	-0.415
7	H	0.349
8	C	-0.576
9	C	0.157
10	N	-0.615
11	C	0.239
12	H	0.226
13	H	0.252

	x	y	z	Total
	3.754	2.330	0.300	4.429
CHELPG
AIM
ESP

	x	y	z
x	13.125	0.437	-0.628
y	0.437	8.400	-0.143
z	-0.628	-0.143	8.018

<r²>	233.247
(<r²>)^1/2	15.272

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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