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	hartrees
Energy at 0K	-208.917264
Energy at 298.15K	-208.921854
Nuclear repulsion energy	138.249615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3064	8.58
2	A'	3176	3053	1.27
3	A'	3139	3017	7.47
4	A'	3047	2928	7.73
5	A'	2335	2244	13.40
6	A'	1710	1644	16.41
7	A'	1541	1481	21.28
8	A'	1458	1402	10.39
9	A'	1367	1314	0.95
10	A'	1354	1301	0.04
11	A'	1151	1106	1.94
12	A'	1047	1007	6.60
13	A'	932	896	9.64
14	A'	599	576	0.03
15	A'	418	402	1.23
16	A'	193	186	2.42
17	A"	3099	2979	7.97
18	A"	1535	1476	13.51
19	A"	1105	1062	1.74
20	A"	1006	967	60.83
21	A"	856	822	1.08
22	A"	564	542	3.10
23	A"	190	183	1.62
24	A"	179	172	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	2.648	0.411	0.000
H2	2.631	-1.136	0.884
H3	2.631	-1.136	-0.884
C4	2.248	-0.608	0.000
H5	0.257	-1.581	0.000
C6	0.749	-0.610	0.000
H7	0.469	1.485	0.000
C8	0.000	0.503	0.000
N9	-2.586	0.476	0.000
C10	-1.418	0.485	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7817	1.7817	1.0946	3.1121	2.1561	2.4293	2.6493	5.2342	4.0667
H2	1.7817		1.7673	1.0985	2.5726	2.1454	3.5109	3.2233	5.5318	4.4506
H3	1.7817	1.7673		1.0985	2.5726	2.1454	3.5109	3.2233	5.5318	4.4506
C4	1.0946	1.0985	1.0985		2.2162	1.4992	2.7468	2.5072	4.9539	3.8255
H5	3.1121	2.5726	2.5726	2.2162		1.0887	3.0730	2.0994	3.5089	2.6596
C6	2.1561	2.1454	2.1454	1.4992	1.0887		2.1132	1.3409	3.5070	2.4277
H7	2.4293	3.5109	3.5109	2.7468	3.0730	2.1132		1.0881	3.2168	2.1355
C8	2.6493	3.2233	3.2233	2.5072	2.0994	1.3409	1.0881		2.5862	1.4185
N9	5.2342	5.5318	5.5318	4.9539	3.5089	3.5070	3.2168	2.5862		1.1677
C10	4.0667	4.4506	4.4506	3.8255	2.6596	2.4277	2.1355	1.4185	1.1677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.655	H1	C4	H3	108.655
H1	C4	C6	111.502	H2	C4	H3	107.100
H2	C4	C6	110.401	H3	C4	C6	110.401
C4	C6	H5	116.935	C4	C6	C8	123.863
H5	C6	C8	119.202	C6	C8	H7	120.559
C6	C8	C10	123.213	H7	C8	C10	116.228
C8	C10	N9	179.709

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

using model chemistry: B3PW91/3-21G

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	0.231
2	H	0.244
3	H	0.244
4	C	-0.672
5	H	0.243
6	C	-0.148
7	H	0.260
8	C	-0.206
9	N	-0.496
10	C	0.300

	x	y	z	Total
	4.358	-0.675	0.000	4.410
CHELPG
AIM
ESP

<r²>	151.470
(<r²>)^1/2	12.307

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

using model chemistry: B3PW91/3-21G

States and conformations

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