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	hartrees
Energy at 0K	-248.046597
Energy at 298.15K	-248.053297
Nuclear repulsion energy	199.351248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3088	0.95
2	A	3085	3051	5.12
3	A	3079	3046	8.21
4	A	3066	3032	10.77
5	A	3014	2981	0.62
6	A	2979	2946	20.73
7	A	2952	2919	6.21
8	A	2290	2265	13.38
9	A	1674	1655	18.38
10	A	1409	1393	10.24
11	A	1396	1381	10.11
12	A	1375	1360	4.72
13	A	1354	1339	2.21
14	A	1324	1309	2.69
15	A	1261	1247	0.32
16	A	1225	1211	0.09
17	A	1182	1169	0.73
18	A	1090	1078	1.66
19	A	1063	1051	2.97
20	A	1023	1012	4.33
21	A	964	954	5.35
22	A	945	935	1.32
23	A	871	861	7.40
24	A	775	767	7.68
25	A	732	724	33.30
26	A	660	653	2.58
27	A	563	557	1.86
28	A	390	386	0.04
29	A	350	347	0.07
30	A	242	239	0.39
31	A	205	203	2.69
32	A	138	136	4.17
33	A	67	66	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.739	-0.099	-0.083
N2	-2.443	-1.035	-0.035
C3	-0.893	1.034	-0.144
H4	-1.362	1.989	-0.433
C5	0.422	0.961	0.140
H6	1.016	1.890	0.061
C7	1.145	-0.268	0.528
H8	0.438	-1.127	0.540
H9	1.509	-0.144	1.575
C10	2.329	-0.545	-0.380
H11	2.000	-0.715	-1.425
H12	3.041	0.307	-0.388
H13	2.886	-1.444	-0.048

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1720	1.4150	2.1503	2.4170	3.4010	2.9524	2.4862	3.6466	4.1031	4.0200	4.8068	4.8169
N2	1.1720		2.5870	3.2355	3.4959	4.5310	3.7119	2.9393	4.3595	4.8098	4.6666	5.6571	5.3455
C3	1.4150	2.5870		1.1023	1.3473	2.1025	2.5099	2.6280	3.1797	3.5961	3.6154	4.0081	4.5202
H4	2.1503	3.2355	1.1023		2.1368	2.4303	3.5070	3.7270	4.1011	4.4771	4.4266	4.7128	5.4749
C5	2.4170	3.4959	1.3473	2.1368		1.1059	1.4776	2.1255	2.1119	2.4850	2.7837	2.7506	3.4483
H6	3.4010	4.5310	2.1025	2.4303	1.1059		2.2121	3.1090	2.5831	2.8015	3.1565	2.6090	3.8242
C7	2.9524	3.7119	2.5099	3.5070	1.4776	2.2121		1.1122	1.1154	1.5176	2.1785	2.1833	2.1787
H8	2.4862	2.9393	2.6280	3.7270	2.1255	3.1090	1.1122		1.7846	2.1820	2.5439	3.1137	2.5381
H9	3.6466	4.3595	3.1797	4.1011	2.1119	2.5831	1.1154	1.7846		2.1572	3.0931	2.5307	2.4940
C10	4.1031	4.8098	3.5961	4.4771	2.4850	2.8015	1.5176	2.1820	2.1572		1.1093	1.1107	1.1082
H11	4.0200	4.6666	3.6154	4.4266	2.7837	3.1565	2.1785	2.5439	3.0931	1.1093		1.7901	1.7927
H12	4.8068	5.6571	4.0081	4.7128	2.7506	2.6090	2.1833	3.1137	2.5307	1.1107	1.7901		1.7906
H13	4.8169	5.3455	4.5202	5.4749	3.4483	3.8242	2.1787	2.5381	2.4940	1.1082	1.7927	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.805	C1	C3	C5	122.065
N2	C1	C3	179.725	C3	C5	H6	117.627
C3	C5	C7	125.299	H4	C3	C5	121.129
C5	C7	H8	109.505	C5	C7	H9	108.261
C5	C7	C10	112.119	H6	C5	C7	117.065
C7	C10	H11	111.105	C7	C10	H12	111.396
C7	C10	H13	111.187	H8	C7	H9	106.479
H8	C7	C10	111.202	H9	C7	C10	109.072
H11	C10	H12	107.486	H11	C10	H13	107.886
H12	C10	H13	107.601

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

using model chemistry: LSDA/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	-0.110
2	N	-0.076
3	C	-0.022
4	H	0.076
5	C	-0.044
6	H	0.045
7	C	-0.095
8	H	0.080
9	H	0.089
10	C	-0.171
11	H	0.084
12	H	0.071
13	H	0.075

	x	y	z	Total
	3.220	2.326	0.096	3.974
CHELPG
AIM
ESP

	x	y	z
x	12.226	0.929	0.570
y	0.929	8.769	-0.330
z	0.570	-0.330	5.875

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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