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	hartrees
Energy at 0K	-208.896383
Energy at 298.15K	-208.900994
Nuclear repulsion energy	138.527176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3063	8.51
2	A'	3191	3053	1.24
3	A'	3152	3016	7.63
4	A'	3059	2927	7.26
5	A'	2350	2248	12.71
6	A'	1718	1644	16.11
7	A'	1543	1476	20.84
8	A'	1460	1397	9.96
9	A'	1367	1308	0.83
10	A'	1354	1295	0.02
11	A'	1152	1102	1.78
12	A'	1049	1004	6.61
13	A'	932	892	9.11
14	A'	600	574	0.04
15	A'	417	399	1.24
16	A'	194	185	2.47
17	A"	3114	2979	7.69
18	A"	1538	1471	13.25
19	A"	1107	1059	1.40
20	A"	1011	967	59.57
21	A"	861	823	0.95
22	A"	566	542	3.04
23	A"	198	189	1.71
24	A"	183	175	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	2.637	0.420	0.000
H2	2.630	-1.123	0.882
H3	2.630	-1.123	-0.882
C4	2.245	-0.599	0.000
H5	0.259	-1.578	0.000
C6	0.748	-0.608	0.000
H7	0.467	1.482	0.000
C8	0.000	0.501	0.000
N9	-2.582	0.468	0.000
C10	-1.417	0.480	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7779	1.7779	1.0924	3.1057	2.1503	2.4155	2.6379	5.2191	4.0543
H2	1.7779		1.7638	1.0960	2.5705	2.1418	3.4993	3.2150	5.5210	4.4421
H3	1.7779	1.7638		1.0960	2.5705	2.1418	3.4993	3.2150	5.5210	4.4421
C4	1.0924	1.0960	1.0960		2.2136	1.4967	2.7370	2.5000	4.9435	3.8177
H5	3.1057	2.5705	2.5705	2.2136		1.0863	3.0663	2.0951	3.5010	2.6542
C6	2.1503	2.1418	2.1418	1.4967	1.0863		2.1080	1.3376	3.4996	2.4231
H7	2.4155	3.4993	3.4993	2.7370	3.0663	2.1080		1.0857	3.2131	2.1336
C8	2.6379	3.2150	3.2150	2.5000	2.0951	1.3376	1.0857		2.5824	1.4174
N9	5.2191	5.5210	5.5210	4.9435	3.5010	3.4996	3.2131	2.5824		1.1651
C10	4.0543	4.4421	4.4421	3.8177	2.6542	2.4231	2.1336	1.4174	1.1651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.665	H1	C4	H3	108.665
H1	C4	C6	111.344	H2	C4	H3	107.161
H2	C4	C6	110.443	H3	C4	C6	110.443
C4	C6	H5	117.065	C4	C6	C8	123.684
H5	C6	C8	119.251	C6	C8	H7	120.537
C6	C8	C10	123.143	H7	C8	C10	116.320
C8	C10	N9	179.748

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

using model chemistry: B1B95/3-21G

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	0.226
2	H	0.239
3	H	0.239
4	C	-0.654
5	H	0.238
6	C	-0.148
7	H	0.255
8	C	-0.200
9	N	-0.486
10	C	0.291

	x	y	z
x	9.936	-1.685	0.000
y	-1.685	5.743	0.000
z	0.000	0.000	3.112

<r²>	150.886
(<r²>)^1/2	12.284

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

using model chemistry: B1B95/3-21G

States and conformations

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