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	hartrees
Energy at 0K	-247.873386
Energy at 298.15K	-247.880552
Nuclear repulsion energy	199.166918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3065	3.59
2	A	3314	3017	11.16
3	A	3254	2963	31.49
4	A	3249	2958	39.05
5	A	3229	2941	12.91
6	A	3173	2890	15.76
7	A	3169	2885	37.94
8	A	2567	2338	49.79
9	A	1837	1673	26.39
10	A	1603	1459	6.82
11	A	1593	1451	5.27
12	A	1584	1442	3.85
13	A	1530	1393	1.28
14	A	1519	1383	1.50
15	A	1444	1315	5.84
16	A	1391	1266	0.20
17	A	1344	1224	1.36
18	A	1227	1117	0.47
19	A	1184	1078	3.84
20	A	1100	1002	1.81
21	A	1084	987	2.42
22	A	1016	925	6.04
23	A	910	829	3.24
24	A	859	782	11.03
25	A	827	753	36.74
26	A	716	652	1.70
27	A	616	561	0.59
28	A	433	395	0.80
29	A	398	363	0.02
30	A	263	239	0.83
31	A	234	213	2.92
32	A	160	146	5.81
33	A	58	53	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.767	-0.126	-0.079
N2	-2.478	-1.013	-0.028
C3	-0.889	1.019	-0.155
H4	-1.358	1.942	-0.460
C5	0.408	0.963	0.130
H6	0.967	1.886	0.036
C7	1.191	-0.244	0.561
H8	0.534	-1.106	0.653
H9	1.598	-0.041	1.555
C10	2.342	-0.557	-0.401
H11	1.964	-0.792	-1.396
H12	3.026	0.288	-0.488
H13	2.910	-1.414	-0.042

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1383	1.4449	2.1423	2.4408	3.3964	3.0281	2.6051	3.7419	4.1431	4.0120	4.8282	4.8510
N2	1.1383		2.5830	3.1899	3.5011	4.5034	3.7946	3.0890	4.4799	4.8555	4.6533	5.6749	5.4031
C3	1.4449	2.5830		1.0789	1.3290	2.0574	2.5364	2.6820	3.1992	3.6031	3.6006	3.9972	4.5132
H4	2.1423	3.1899	1.0789		2.1033	2.3773	3.5090	3.7557	4.0903	4.4644	4.4028	4.6855	5.4453
C5	2.4408	3.5011	1.3290	2.1033		1.0840	1.5013	2.1375	2.1106	2.5161	2.7986	2.7739	3.4556
H6	3.3964	4.5034	2.0574	2.3773	1.0840		2.2055	3.0862	2.5343	2.8373	3.1968	2.6589	3.8310
C7	3.0281	3.7946	2.5364	3.5090	1.5013	2.2055		1.0881	1.0929	1.5327	2.1753	2.1805	2.1659
H8	2.6051	3.0890	2.6820	3.7557	2.1375	3.0862	1.0881		1.7557	2.1636	2.5186	3.0758	2.4952
H9	3.7419	4.4799	3.1992	4.0903	2.1106	2.5343	1.0929	1.7557		2.1551	3.0672	2.5142	2.4812
C10	4.1431	4.8555	3.6031	4.4644	2.5161	2.8373	1.5327	2.1636	2.1551		1.0901	1.0913	1.0896
H11	4.0120	4.6533	3.6006	4.4028	2.7986	3.1968	2.1753	2.5186	3.0672	1.0901		1.7666	1.7652
H12	4.8282	5.6749	3.9972	4.6855	2.7739	2.6589	2.1805	3.0758	2.5142	1.0913	1.7666		1.7638
H13	4.8510	5.4031	4.5132	5.4453	3.4556	3.8310	2.1659	2.4952	2.4812	1.0896	1.7652	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.413	C1	C3	C5	123.206
N2	C1	C3	178.655	C3	C5	H6	116.636
C3	C5	C7	127.201	H4	C3	C5	121.381
C5	C7	H8	110.249	C5	C7	H9	107.860
C5	C7	C10	112.048	H6	C5	C7	116.161
C7	C10	H11	110.944	C7	C10	H12	111.287
C7	C10	H13	110.223	H8	C7	H9	107.223
H8	C7	C10	110.128	H9	C7	C10	109.181
H11	C10	H12	108.162	H11	C10	H13	108.164
H12	C10	H13	107.945

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

using model chemistry: HF/aug-cc-pVDZ

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	C	-0.550
2	N	-0.292
3	C	0.948
4	H	-0.368
5	C	0.595
6	H	-0.448
7	C	0.073
8	H	-0.083
9	H	0.033
10	C	0.301
11	H	-0.067
12	H	-0.062
13	H	-0.080

	x	y	z	Total
	3.767	2.712	0.081	4.642
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.620
(<r²>)^1/2	14.199

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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