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	hartrees
Energy at 0K	-210.082041
Energy at 298.15K	-210.086570
Nuclear repulsion energy	141.500767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3078	3.58
2	A	3178	3051	8.96
3	A	3155	3029	1.28
4	A	3046	2925	8.79
5	A	2339	2246	24.33
6	A	1703	1635	17.96
7	A	1480	1421	19.58
8	A	1428	1371	7.71
9	A	1394	1338	4.53
10	A	1261	1211	0.67
11	A	1125	1080	0.16
12	A	974	936	15.93
13	A	914	877	2.71
14	A	666	639	1.70
15	A	394	378	0.16
16	A	156	150	4.56
17	A	3108	2984	7.10
18	A	1478	1419	10.94
19	A	1063	1021	0.53
20	A	985	945	0.82
21	A	754	724	44.10
22	A	531	510	3.79
23	A	288	277	2.67
24	A	147	141	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.222	0.251	0.000
N2	-2.230	-0.333	0.000
C3	0.000	0.987	0.000
H4	-0.099	2.070	0.000
C5	1.213	0.406	0.000
H6	2.076	1.070	0.000
C7	1.491	-1.058	0.000
H8	0.574	-1.652	0.000
H9	2.087	-1.332	0.879
H10	2.087	-1.332	-0.879

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1646	1.4271	2.1381	2.4400	3.3989	3.0123	2.6171	3.7718	3.7718
N2	1.1646		2.5916	3.2119	3.5212	4.5292	3.7909	3.0992	4.5172	4.5172
C3	1.4271	2.5916		1.0873	1.3447	2.0778	2.5306	2.7010	3.2408	3.2408
H4	2.1381	3.2119	1.0873		2.1187	2.3937	3.5085	3.7824	4.1374	4.1374
C5	2.4400	3.5212	1.3447	2.1187		1.0896	1.4899	2.1548	2.1342	2.1342
H6	3.3989	4.5292	2.0778	2.3937	1.0896		2.2072	3.1093	2.5576	2.5576
C7	3.0123	3.7909	2.5306	3.5085	1.4899	2.2072		1.0923	1.0967	1.0967
H8	2.6171	3.0992	2.7010	3.7824	2.1548	3.1093	1.0923		1.7785	1.7785
H9	3.7718	4.5172	3.2408	4.1374	2.1342	2.5576	1.0967	1.7785		1.7581
H10	3.7718	4.5172	3.2408	4.1374	2.1342	2.5576	1.0967	1.7785	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.843	C1	C3	C5	123.330
N2	C1	C3	179.026	C3	C5	H6	116.814
C3	C5	C7	126.368	H4	C3	C5	120.826
C5	C7	H8	112.203	C5	C7	H9	110.275
C5	C7	H10	110.275	H6	C5	C7	116.818
H8	C7	H9	108.674	H8	C7	H10	108.674
H9	C7	H10	106.559

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

using model chemistry: B3PW91/6-31+G**

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	-0.117
2	N	-0.470
3	C	0.271
4	H	0.190
5	C	0.012
6	H	0.168
7	C	-0.621
8	H	0.194
9	H	0.185
10	H	0.185

	x	y	z	Total
	4.249	1.156	0.000	4.403
CHELPG
AIM
ESP

<r²>	126.824
(<r²>)^1/2	11.262

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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