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	hartrees
Energy at 0K	-246.279306
Energy at 298.15K	-246.285794
Nuclear repulsion energy	196.482035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3105	0.36
2	A	3514	3103	0.33
3	A	3477	3070	1.86
4	A	3469	3063	3.23
5	A	3451	3047	31.08
6	A	3356	2963	0.57
7	A	3341	2950	0.94
8	A	2387	2108	9.08
9	A	1827	1613	12.13
10	A	1687	1489	4.50
11	A	1680	1484	4.40
12	A	1646	1454	4.22
13	A	1569	1385	0.58
14	A	1516	1338	0.56
15	A	1448	1278	5.27
16	A	1393	1230	0.11
17	A	1323	1168	0.01
18	A	1215	1073	1.30
19	A	1182	1043	3.14
20	A	1125	993	0.38
21	A	1058	934	0.81
22	A	1012	894	2.13
23	A	919	812	3.36
24	A	867	765	5.03
25	A	803	709	21.11
26	A	690	610	2.83
27	A	584	516	0.45
28	A	400	353	0.10
29	A	365	322	0.13
30	A	239	211	0.72
31	A	213	188	1.80
32	A	146	129	2.54
33	A	53	47	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.763	-0.107	-0.082
N2	-2.497	-1.051	-0.022
C3	-0.885	1.047	-0.161
H4	-1.360	1.987	-0.476
C5	0.428	1.000	0.130
H6	1.016	1.925	0.039
C7	1.187	-0.243	0.569
H8	0.487	-1.089	0.645
H9	1.609	-0.063	1.574
C10	2.340	-0.591	-0.405
H11	1.950	-0.808	-1.408
H12	3.051	0.242	-0.480
H13	2.881	-1.477	-0.044

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1967	1.4525	2.1683	2.4640	3.4448	3.0239	2.5601	3.7567	4.1446	4.0042	4.8432	4.8417
N2	1.1967		2.6491	3.2747	3.5752	4.6039	3.8170	3.0572	4.5139	4.8739	4.6637	5.7148	5.3942
C3	1.4525	2.6491		1.0985	1.3458	2.1034	2.5477	2.6637	3.2346	3.6263	3.6100	4.0303	4.5350
H4	2.1683	3.2747	1.0985		2.1299	2.4318	3.5423	3.7583	4.1491	4.5103	4.4304	4.7431	5.4920
C5	2.4640	3.5752	1.3458	2.1299		1.0996	1.5210	2.1523	2.1470	2.5448	2.8191	2.7975	3.4899
H6	3.4448	4.6039	2.1034	2.4318	1.0996		2.2380	3.1192	2.5803	2.8780	3.2299	2.6910	3.8799
C7	3.0239	3.8170	2.5477	3.5423	1.5210	2.2380		1.1007	1.1041	1.5499	2.1934	2.1939	2.1837
H8	2.5601	3.0572	2.6637	3.7583	2.1523	3.1192	1.1007		1.7816	2.1877	2.5363	3.1006	2.5211
H9	3.7567	4.5139	3.2346	4.1491	2.1470	2.5803	1.1041	1.7816		2.1749	3.0921	2.5285	2.4969
C10	4.1446	4.8739	3.6263	4.5103	2.5448	2.8780	1.5499	2.1877	2.1749		1.0979	1.0981	1.0980
H11	4.0042	4.6637	3.6100	4.4304	2.8191	3.2299	2.1934	2.5363	3.0921	1.0979		1.7821	1.7814
H12	4.8432	5.7148	4.0303	4.7431	2.7975	2.6910	2.1939	3.1006	2.5285	1.0981	1.7821		1.7817
H13	4.8417	5.3942	4.5350	5.4920	3.4899	3.8799	2.1837	2.5211	2.4969	1.0980	1.7814	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.724	C1	C3	C5	123.369
N2	C1	C3	179.348	C3	C5	H6	118.316
C3	C5	C7	125.305	H4	C3	C5	120.907
C5	C7	H8	109.310	C5	C7	H9	108.702
C5	C7	C10	111.920	H6	C5	C7	116.377
C7	C10	H11	110.713	C7	C10	H12	110.736
C7	C10	H13	109.943	H8	C7	H9	107.811
H8	C7	C10	110.094	H9	C7	C10	108.904
H11	C10	H12	108.489	H11	C10	H13	108.444
H12	C10	H13	108.446

All results from a given calculation for C₅H₇N ((Z)-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	C	0.059
2	N	-0.182
3	C	-0.095
4	H	0.107
5	C	-0.044
6	H	0.092
7	C	-0.144
8	H	0.093
9	H	0.090
10	C	-0.225
11	H	0.084
12	H	0.079
13	H	0.085

	x	y	z	Total
	2.635	1.986	0.024	3.300
CHELPG
AIM
ESP

	x	y	z
x	6.968	0.965	0.519
y	0.965	4.689	-0.267
z	0.519	-0.267	2.507

<r²>	201.757
(<r²>)^1/2	14.204

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

using model chemistry: B1B95/STO-3G

States and conformations

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