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	hartrees
Energy at 0K	-246.223945
Energy at 298.15K	-246.229999
Nuclear repulsion energy	189.092987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3124	1.36
2	A	3344	3094	7.90
3	A	3334	3084	0.96
4	A	3323	3074	8.49
5	A	3300	3054	0.18
6	A	3196	2957	0.35
7	A	3195	2956	0.90
8	A	2254	2085	12.91
9	A	1794	1660	1.38
10	A	1630	1508	5.89
11	A	1623	1501	4.59
12	A	1570	1452	3.76
13	A	1521	1407	2.61
14	A	1398	1293	1.10
15	A	1374	1271	0.06
16	A	1344	1244	14.46
17	A	1262	1168	0.08
18	A	1167	1080	1.20
19	A	1115	1031	0.55
20	A	1085	1004	0.42
21	A	1039	961	17.04
22	A	994	919	9.31
23	A	919	850	0.40
24	A	903	836	2.28
25	A	762	705	0.33
26	A	548	507	0.96
27	A	440	407	0.25
28	A	344	318	0.13
29	A	279	258	0.96
30	A	258	239	2.76
31	A	183	169	0.53
32	A	130	121	1.68
33	A	66	61	1.26

Atom	x (Å)	y (Å)	z (Å)
H1	3.684	0.252	0.021
H2	3.113	-1.259	-0.754
H3	2.798	-0.977	0.999
C4	2.856	-0.489	0.006
H5	1.493	0.711	-1.335
C6	1.524	0.197	-0.353
H7	0.436	-0.304	1.426
C8	0.430	0.206	0.443
C9	-0.900	0.915	0.064
N10	-2.959	-0.870	-0.136
C11	-2.051	-0.071	-0.050
H12	-0.789	1.449	-0.908
H13	-1.172	1.671	0.842

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7920	1.8037	1.1119	2.6175	2.1935	3.5830	3.2818	4.6318	6.7397	5.7454	4.7234	5.1255
H2	1.7920		1.8032	1.1119	2.6155	2.1918	3.5819	3.2826	4.6361	6.1159	5.3457	4.7523	5.4306
H3	1.8037	1.8032		1.1078	3.1625	2.1977	2.4933	2.7048	4.2575	5.8693	5.0440	4.7323	4.7749
C4	1.1119	1.1119	1.1078		2.2575	1.5407	2.8120	2.5609	4.0097	5.8294	4.9255	4.2286	4.6464
H5	2.6175	2.6155	3.1625	2.2575		1.1092	3.1262	2.1327	2.7796	4.8747	3.8505	2.4367	3.5730
C6	2.1935	2.1918	2.1977	1.5407	1.1092		2.1446	1.3528	2.5618	4.6133	3.5980	2.6885	3.2969
H7	3.5830	3.5819	2.4933	2.8120	3.1262	2.1446		1.1072	2.2632	3.7794	2.9015	3.1659	2.6130
C8	3.2818	3.2826	2.7048	2.5609	2.1327	1.3528	1.1072		1.5537	3.6031	2.5454	2.2044	2.2073
C9	4.6318	4.6361	4.2575	4.0097	2.7796	2.5618	2.2632	1.5537		2.7325	1.5200	1.1152	1.1186
N10	6.7397	6.1159	5.8693	5.8294	4.8747	4.6133	3.7794	3.6031	2.7325		1.2126	3.2684	3.2568
C11	5.7454	5.3457	5.0440	4.9255	3.8505	3.5980	2.9015	2.5454	1.5200	1.2126		2.1537	2.1455
H12	4.7234	4.7523	4.7323	4.2286	2.4367	2.6885	3.1659	2.2044	1.1152	3.2684	2.1537		1.8053
H13	5.1255	5.4306	4.7749	4.6464	3.5730	3.2969	2.6130	2.2073	1.1186	3.2568	2.1455	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.376	H1	C4	H3	108.690
H1	C4	C6	110.523	H2	C4	H3	108.653
H2	C4	C6	110.396	H3	C4	C6	111.098
C4	C6	H5	115.892	C4	C6	C8	124.389
H5	C6	C8	119.719	C6	C8	H7	121.011
C6	C8	C9	123.469	H7	C8	C9	115.520
C8	C9	C11	111.804	C8	C9	H12	110.285
C8	C9	H13	110.316	C9	C11	N10	179.138
C11	C9	H12	108.651	C11	C9	H13	107.831
H12	C9	H13	107.830

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

using model chemistry: BLYP/STO-3G

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	0.083
2	H	0.084
3	H	0.081
4	C	-0.217
5	H	0.074
6	C	-0.066
7	H	0.079
8	C	-0.073
9	C	-0.135
10	N	-0.184
11	C	0.060
12	H	0.106
13	H	0.107

	x	y	z	Total
	2.762	1.782	0.161	3.291
CHELPG
AIM
ESP

	x	y	z
x	7.438	0.357	-0.703
y	0.357	3.615	-0.233
z	-0.703	-0.233	3.628

<r²>	242.707
(<r²>)^1/2	15.579

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

using model chemistry: BLYP/STO-3G

States and conformations

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