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	hartrees
Energy at 0K	-209.890698
Energy at 298.15K	-209.895028
Nuclear repulsion energy	137.229309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3080	11.56
2	A'	3091	3073	0.94
3	A'	3066	3048	6.30
4	A'	2962	2944	11.16
5	A'	2248	2235	15.35
6	A'	1658	1649	22.43
7	A'	1403	1395	17.94
8	A'	1338	1330	2.04
9	A'	1273	1266	0.26
10	A'	1243	1235	1.23
11	A'	1104	1098	0.62
12	A'	1030	1024	8.31
13	A'	882	876	10.71
14	A'	546	542	0.03
15	A'	384	381	1.35
16	A'	169	168	2.70
17	A"	3022	3005	6.04
18	A"	1393	1384	8.56
19	A"	1010	1004	0.11
20	A"	947	941	32.74
21	A"	770	766	0.64
22	A"	484	481	3.29
23	A"	201	200	2.11
24	A"	168	167	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	2.681	0.406	0.000
H2	2.646	-1.160	0.887
H3	2.646	-1.160	-0.887
C4	2.256	-0.616	0.000
H5	0.253	-1.587	0.000
C6	0.763	-0.608	0.000
H7	0.467	1.511	0.000
C8	0.000	0.511	0.000
N9	-2.606	0.482	0.000
C10	-1.428	0.483	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.8007	1.8007	1.1072	3.1412	2.1696	2.4744	2.6831	5.2877	4.1096
H2	1.8007		1.7745	1.1114	2.5878	2.1535	3.5597	3.2534	5.5741	4.4817
H3	1.8007	1.7745		1.1114	2.5878	2.1535	3.5597	3.2534	5.5741	4.4817
C4	1.1072	1.1114	1.1114		2.2261	1.4932	2.7797	2.5225	4.9850	3.8447
H5	3.1412	2.5878	2.5878	2.2261		1.1035	3.1048	2.1133	3.5288	2.6663
C6	2.1696	2.1535	2.1535	1.4932	1.1035		2.1396	1.3551	3.5413	2.4478
H7	2.4744	3.5597	3.5597	2.7797	3.1048	2.1396		1.1029	3.2408	2.1554
C8	2.6831	3.2534	3.2534	2.5225	2.1133	1.3551	1.1029		2.6064	1.4281
N9	5.2877	5.5741	5.5741	4.9850	3.5288	3.5413	3.2408	2.6064		1.1784
C10	4.1096	4.4817	4.4817	3.8447	2.6663	2.4478	2.1554	1.4281	1.1784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.515	H1	C4	H3	108.515
H1	C4	C6	112.245	H2	C4	H3	105.940
H2	C4	C6	110.695	H3	C4	C6	110.695
C4	C6	H5	117.234	C4	C6	C8	124.584
H5	C6	C8	118.182	C6	C8	H7	120.682
C6	C8	C10	123.137	H7	C8	C10	116.181
C8	C10	N9	178.933

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

using model chemistry: PBEPBE/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	H	0.041
2	H	0.065
3	H	0.065
4	C	-0.019
5	H	0.018
6	C	-0.042
7	H	0.034
8	C	0.002
9	N	-0.118
10	C	-0.047

	x	y	z	Total
	4.397	-0.677	0.000	4.449
CHELPG
AIM
ESP

	x	y	z
x	11.660	-1.855	0.000
y	-1.855	6.678	0.000
z	0.000	0.000	4.042

<r²>	153.384
(<r²>)^1/2	12.385

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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