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	hartrees
Energy at 0K	-246.278571
Energy at 298.15K	-246.284946
Nuclear repulsion energy	193.873457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3103	0.21
2	A'	3476	3069	8.46
3	A'	3461	3056	20.19
4	A'	3344	2953	1.68
5	A'	3341	2950	0.52
6	A'	2390	2110	7.53
7	A'	1841	1626	21.47
8	A'	1683	1487	3.44
9	A'	1645	1453	4.19
10	A'	1574	1390	2.02
11	A'	1501	1325	15.11
12	A'	1412	1247	0.15
13	A'	1380	1219	2.04
14	A'	1201	1060	2.22
15	A'	1132	999	0.23
16	A'	1034	913	1.45
17	A'	967	854	2.08
18	A'	593	524	0.70
19	A'	517	457	0.24
20	A'	268	237	0.97
21	A'	152	134	2.21
22	A"	3515	3103	0.52
23	A"	3434	3033	0.00
24	A"	1675	1479	4.74
25	A"	1387	1225	0.03
26	A"	1195	1055	0.24
27	A"	1066	941	18.04
28	A"	897	792	7.70
29	A"	791	698	1.48
30	A"	481	425	3.89
31	A"	230	203	0.06
32	A"	146	129	0.00
33	A"	113	100	2.12

Atom	x (Å)	y (Å)	z (Å)
N1	-1.484	2.842	0.000
C2	-0.817	1.849	0.000
H3	1.086	0.805	0.000
C4	0.000	0.649	0.000
H5	-1.620	-0.706	0.000
C6	-0.527	-0.589	0.000
H7	-0.031	-2.476	0.882
H8	-0.031	-2.476	-0.882
C9	0.275	-1.885	0.000
H10	2.301	-2.680	0.000
H11	2.132	-1.148	-0.891
H12	2.132	-1.148	0.891
C13	1.805	-1.700	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1966	3.2796	2.6482	3.5504	3.5615	5.5827	5.5827	5.0439	6.6945	5.4581	5.4581	5.6084
C2	1.1966		2.1703	1.4516	2.6781	2.4546	4.4830	4.4830	3.8905	5.4980	4.2976	4.2976	4.4127
H3	3.2796	2.1703		1.0973	3.0995	2.1315	3.5761	3.5761	2.8101	3.6906	2.3880	2.3880	2.6066
C4	2.6482	1.4516	1.0973		2.1119	1.3448	3.2467	3.2467	2.5490	4.0464	2.9270	2.9270	2.9628
H5	3.5504	2.6781	3.0995	2.1119		1.0997	2.5370	2.5370	2.2319	4.3897	3.8815	3.8815	3.5669
C6	3.5615	2.4546	2.1315	1.3448	1.0997		2.1414	2.1414	1.5245	3.5168	2.8591	2.8591	2.5835
H7	5.5827	4.4830	3.5761	3.2467	2.5370	2.1414		1.7650	1.1047	2.5012	3.0956	2.5374	2.1797
H8	5.5827	4.4830	3.5761	3.2467	2.5370	2.1414	1.7650		1.1047	2.5012	2.5374	3.0956	2.1797
C9	5.0439	3.8905	2.8101	2.5490	2.2319	1.5245	1.1047	1.1047		2.1762	2.1876	2.1876	1.5418
H10	6.6945	5.4980	3.6906	4.0464	4.3897	3.5168	2.5012	2.5012	2.1762		1.7799	1.7799	1.0977
H11	5.4581	4.2976	2.3880	2.9270	3.8815	2.8591	3.0956	2.5374	2.1876	1.7799		1.7817	1.0977
H12	5.4581	4.2976	2.3880	2.9270	3.8815	2.8591	2.5374	3.0956	2.1876	1.7799	1.7817		1.0977
C13	5.6084	4.4127	2.6066	2.9628	3.5669	2.5835	2.1797	2.1797	1.5418	1.0977	1.0977	1.0977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.679	C2	C4	H3	116.052
C2	C4	C6	122.706	H3	C4	C6	121.243
C4	C6	H5	119.186	C4	C6	C9	125.229
H5	C6	C9	115.585	C6	C9	H7	108.005
C6	C9	H8	108.005	C6	C9	C13	114.821
H7	C9	H8	106.039	H7	C9	C13	109.793
H8	C9	C13	109.793	C9	C13	H10	109.931
C9	C13	H11	110.828	C9	C13	H12	110.828
H10	C13	H11	108.340	H10	C13	H12	108.340
H11	C13	H12	108.495

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

using model chemistry: B1B95/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	N	-0.183
2	C	0.060
3	H	0.107
4	C	-0.096
5	H	0.096
6	C	-0.045
7	H	0.091
8	H	0.091
9	C	-0.141
10	H	0.084
11	H	0.081
12	H	0.081
13	C	-0.227

	x	y	z	Total
	1.629	-3.378	0.000	3.750
CHELPG
AIM
ESP

	x	y	z
x	4.297	-1.187	0.000
y	-1.187	7.780	0.000
z	0.000	0.000	2.306

<r²>	228.913
(<r²>)^1/2	15.130

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

using model chemistry: B1B95/STO-3G

States and conformations

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