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	hartrees
Energy at 0K	-246.461966
Energy at 298.15K	-246.469086
Nuclear repulsion energy	195.394679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3013	13.79
2	A	3313	2990	15.45
3	A	3265	2947	8.78
4	A	3262	2944	3.16
5	A	3236	2921	21.01
6	A	3216	2903	5.56
7	A	3192	2881	23.05
8	A	2587	2335	6.55
9	A	1889	1705	0.87
10	A	1662	1500	11.67
11	A	1655	1494	9.95
12	A	1629	1470	14.80
13	A	1583	1428	4.72
14	A	1508	1362	2.33
15	A	1480	1336	0.49
16	A	1465	1322	1.85
17	A	1387	1252	0.14
18	A	1241	1121	1.98
19	A	1217	1098	0.02
20	A	1125	1016	56.89
21	A	1108	1000	1.77
22	A	1072	968	7.29
23	A	1023	923	3.87
24	A	956	863	7.71
25	A	872	787	1.95
26	A	667	602	1.72
27	A	496	447	0.89
28	A	483	436	0.15
29	A	344	310	1.75
30	A	296	267	4.63
31	A	204	184	1.11
32	A	154	139	3.11
33	A	74	67	2.06

Atom	x (Å)	y (Å)	z (Å)
H1	3.586	0.263	0.035
H2	3.039	-1.203	-0.750
H3	2.730	-0.961	0.964
C4	2.782	-0.465	0.003
H5	1.443	0.718	-1.285
C6	1.474	0.204	-0.339
H7	0.414	-0.324	1.373
C8	0.406	0.190	0.429
C9	-0.896	0.880	0.069
N10	-2.841	-0.838	-0.139
C11	-1.993	-0.082	-0.050
H12	-0.796	1.411	-0.869
H13	-1.162	1.603	0.834

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7514	1.7592	1.0856	2.5579	2.1463	3.4923	3.2051	4.5246	6.5237	5.5909	4.6197	4.9975
H2	1.7514		1.7586	1.0855	2.5542	2.1445	3.4886	3.2036	4.5272	5.9236	5.2031	4.6432	5.2943
H3	1.7592	1.7586		1.0829	3.0877	2.1528	2.4367	2.6482	4.1641	5.6813	4.9105	4.6289	4.6624
C4	1.0856	1.0855	1.0829		2.2023	1.5085	2.7391	2.5008	3.9167	5.6376	4.7908	4.1333	4.5297
H5	2.5579	2.5542	3.0877	2.2023		1.0768	3.0342	2.0712	2.7076	4.6999	3.7382	2.3806	3.4724
C6	2.1463	2.1445	2.1528	1.5085	1.0768		2.0814	1.3151	2.4979	4.4436	3.4908	2.6252	3.2061
H7	3.4923	3.4886	2.4367	2.7391	3.0342	2.0814		1.0748	2.2054	3.6260	2.8066	3.0827	2.5467
C8	3.2051	3.2036	2.6482	2.5008	2.0712	1.3151	1.0748		1.5169	3.4535	2.4619	2.1501	2.1491
C9	4.5246	4.5272	4.1641	3.9167	2.7076	2.4979	2.2054	1.5169		2.6033	1.4639	1.0836	1.0855
N10	6.5237	5.9236	5.6813	5.6376	4.6999	4.4436	3.6260	3.4535	2.6033		1.1394	3.1266	3.1183
C11	5.5909	5.2031	4.9105	4.7908	3.7382	3.4908	2.8066	2.4619	1.4639	1.1394		2.0824	2.0764
H12	4.6197	4.6432	4.6289	4.1333	2.3806	2.6252	3.0827	2.1501	1.0836	3.1266	2.0824		1.7527
H13	4.9975	5.2943	4.6624	4.5297	3.4724	3.2061	2.5467	2.1491	1.0855	3.1183	2.0764	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.548	H1	C4	H3	108.437
H1	C4	C6	110.598	H2	C4	H3	108.391
H2	C4	C6	110.463	H3	C4	C6	111.288
C4	C6	H5	115.821	C4	C6	C8	124.528
H5	C6	C8	119.650	C6	C8	H7	120.795
C6	C8	C9	123.625	H7	C8	C9	115.580
C8	C9	C11	111.350	C8	C9	H12	110.438
C8	C9	H13	110.244	C9	C11	N10	179.521
C11	C9	H12	108.737	C11	C9	H13	108.152
H12	C9	H13	107.816

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: HF/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	CHELPG
1	H	0.220	0.061
2	H	0.224	0.065
3	H	0.218	0.062
4	C	-0.626	-0.129
5	H	0.224	0.155
6	C	-0.204	-0.157
7	H	0.240	0.161
8	C	-0.189	-0.208
9	C	-0.513	-0.062
10	N	-0.511	-0.498
11	C	0.355	0.398
12	H	0.278	0.076
13	H	0.283	0.078

	x	y	z	Total
	3.508	2.357	0.211	4.232
CHELPG	3.485	2.344	0.206	4.205
AIM
ESP

	x	y	z
x	10.142	0.356	-1.055
y	0.356	5.684	-0.338
z	-1.055	-0.338	5.893

<r²>	231.739
(<r²>)^1/2	15.223

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)