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	hartrees
Energy at 0K	-41.184077
Energy at 298.15K	-41.191195
Nuclear repulsion energy	105.280178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3053	6.53
2	A	3327	3006	19.76
3	A	3274	2958	39.47
4	A	3264	2948	54.12
5	A	3247	2933	22.72
6	A	3196	2888	24.75
7	A	3183	2876	48.84
8	A	2539	2294	46.02
9	A	1817	1642	22.80
10	A	1637	1478	5.66
11	A	1628	1471	5.32
12	A	1619	1462	4.14
13	A	1548	1398	0.82
14	A	1534	1386	1.37
15	A	1457	1316	8.55
16	A	1401	1266	0.49
17	A	1348	1217	1.13
18	A	1232	1113	0.75
19	A	1190	1075	4.42
20	A	1107	1000	1.43
21	A	1080	976	2.49
22	A	1008	910	5.17
23	A	903	816	3.87
24	A	862	778	14.94
25	A	829	749	37.06
26	A	710	642	0.92
27	A	614	554	0.63
28	A	430	388	0.47
29	A	397	358	0.02
30	A	259	234	0.82
31	A	233	210	2.65
32	A	160	144	5.19
33	A	58	52	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.845	-0.155	-0.085
N2	-2.537	-1.058	-0.044
C3	-0.981	1.014	-0.148
H4	-1.465	1.926	-0.450
C5	0.318	0.976	0.145
H6	0.859	1.907	0.060
C7	1.122	-0.228	0.573
H8	0.480	-1.097	0.662
H9	1.530	-0.026	1.562
C10	2.278	-0.517	-0.404
H11	1.902	-0.753	-1.395
H12	2.946	0.338	-0.490
H13	2.864	-1.363	-0.055

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1392	1.4547	2.1469	2.4506	3.4032	3.0398	2.6174	3.7569	4.1511	4.0133	4.8324	4.8611
N2	1.1392		2.5938	3.1975	3.5104	4.5098	3.8028	3.0991	4.4925	4.8594	4.6501	5.6754	5.4098
C3	1.4547	2.5938		1.0755	1.3318	2.0561	2.5474	2.6928	3.2110	3.6106	3.6041	3.9995	4.5218
H4	2.1469	3.1975	1.0755		2.1054	2.3794	3.5187	3.7633	4.1018	4.4702	4.4049	4.6879	5.4509
C5	2.4506	3.5104	1.3318	2.1054		1.0803	1.5104	2.1430	2.1172	2.5247	2.8048	2.7780	3.4632
H6	3.4032	4.5098	2.0561	2.3794	1.0803		2.2113	3.0870	2.5377	2.8464	3.2055	2.6677	3.8368
C7	3.0398	3.8028	2.5474	3.5187	1.5104	2.2113		1.0841	1.0888	1.5406	2.1804	2.1853	2.1713
H8	2.6174	3.0991	2.6928	3.7633	2.1430	3.0870	1.0841		1.7493	2.1691	2.5235	3.0764	2.5031
H9	3.7569	4.4925	3.2110	4.1018	2.1172	2.5377	1.0888	1.7493		2.1602	3.0677	2.5200	2.4865
C10	4.1511	4.8594	3.6106	4.4702	2.5247	2.8464	1.5406	2.1691	2.1602		1.0864	1.0877	1.0863
H11	4.0133	4.6501	3.6041	4.4049	2.8048	3.2055	2.1804	2.5235	3.0677	1.0864		1.7599	1.7591
H12	4.8324	5.6754	3.9995	4.6879	2.7780	2.6677	2.1853	3.0764	2.5200	1.0877	1.7599		1.7573
H13	4.8611	5.4098	4.5218	5.4509	3.4632	3.8368	2.1713	2.5031	2.4865	1.0863	1.7591	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.282	C1	C3	C5	123.090
N2	C1	C3	178.891	C3	C5	H6	116.559
C3	C5	C7	127.224	H4	C3	C5	121.628
C5	C7	H8	110.293	C5	C7	H9	107.981
C5	C7	C10	111.680	H6	C5	C7	116.216
C7	C10	H11	111.022	C7	C10	H12	111.328
C7	C10	H13	110.294	H8	C7	H9	107.228
H8	C7	C10	110.250	H9	C7	C10	109.273
H11	C10	H12	108.092	H11	C10	H13	108.116
H12	C10	H13	107.864

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

using model chemistry: HF/CEP-121G*

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	-0.100
2	N	-0.087
3	C	-0.233
4	H	0.257
5	C	-0.124
6	H	0.215
7	C	-0.288
8	H	0.199
9	H	0.169
10	C	-0.521
11	H	0.170
12	H	0.158
13	H	0.185

	x	y	z	Total
	3.633	2.765	0.105	4.567
CHELPG
AIM
ESP

	x	y	z
x	11.586	1.060	0.586
y	1.060	8.138	-0.168
z	0.586	-0.168	6.047

<r²>	159.832
(<r²>)^1/2	12.642

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

using model chemistry: HF/CEP-121G*

States and conformations

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