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	hartrees
Energy at 0K	-210.081694
Energy at 298.15K	-210.086253
Nuclear repulsion energy	141.386840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3086	3.13
2	A	3172	3061	7.74
3	A	3154	3043	0.53
4	A	3041	2935	8.72
5	A	2343	2261	16.75
6	A	1710	1650	17.47
7	A	1450	1400	15.45
8	A	1411	1361	6.08
9	A	1371	1323	3.64
10	A	1249	1205	0.57
11	A	1116	1077	0.05
12	A	973	939	17.37
13	A	920	888	2.83
14	A	666	643	1.81
15	A	394	380	0.12
16	A	156	151	4.18
17	A	3108	2999	6.42
18	A	1447	1396	9.37
19	A	1052	1015	0.02
20	A	981	947	0.62
21	A	750	724	35.54
22	A	534	515	2.63
23	A	291	281	2.79
24	A	158	153	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.223	0.251	0.000
N2	-2.228	-0.339	0.000
C3	0.000	0.988	0.000
H4	-0.097	2.078	0.000
C5	1.213	0.407	0.000
H6	2.082	1.074	0.000
C7	1.488	-1.056	0.000
H8	0.565	-1.652	0.000
H9	2.088	-1.333	0.883
H10	2.088	-1.333	-0.883

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1653	1.4280	2.1456	2.4408	3.4062	3.0091	2.6103	3.7748	3.7748
N2	1.1653		2.5932	3.2214	3.5208	4.5360	3.7842	3.0857	4.5160	4.5160
C3	1.4280	2.5932		1.0935	1.3454	2.0841	2.5285	2.6997	3.2448	3.2448
H4	2.1456	3.2214	1.0935		2.1235	2.3996	3.5118	3.7875	4.1458	4.1458
C5	2.4408	3.5208	1.3454	2.1235		1.0961	1.4884	2.1581	2.1382	2.1382
H6	3.4062	4.5360	2.0841	2.3996	1.0961		2.2119	3.1200	2.5643	2.5643
C7	3.0091	3.7842	2.5285	3.5118	1.4884	2.2119		1.0985	1.1030	1.1030
H8	2.6103	3.0857	2.6997	3.7875	2.1581	3.1200	1.0985		1.7893	1.7893
H9	3.7748	4.5160	3.2448	4.1458	2.1382	2.5643	1.1030	1.7893		1.7660
H10	3.7748	4.5160	3.2448	4.1458	2.1382	2.5643	1.1030	1.7893	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.989	C1	C3	C5	123.282
N2	C1	C3	179.294	C3	C5	H6	116.853
C3	C5	C7	126.251	H4	C3	C5	120.729
C5	C7	H8	112.192	C5	C7	H9	110.314
C5	C7	H10	110.314	H6	C5	C7	116.895
H8	C7	H9	108.734	H8	C7	H10	108.734
H9	C7	H10	106.362

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: B3PW91/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	-0.045
2	N	-0.142
3	C	-0.013
4	H	0.060
5	C	-0.079
6	H	0.037
7	C	-0.038
8	H	0.074
9	H	0.072
10	H	0.072

	x	y	z	Total
	3.945	1.056	0.000	4.083
CHELPG
AIM
ESP

<r²>	126.386
(<r²>)^1/2	11.242

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)