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	hartrees
Energy at 0K	-211.291960
Energy at 298.15K	-211.299269
HF Energy	-210.985388
Nuclear repulsion energy	154.500138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2993	25.13
2	A'	3076	2940	23.49
3	A'	3064	2928	0.21
4	A'	3056	2921	18.29
5	A'	2297	2196	4.48
6	A'	1526	1459	7.44
7	A'	1512	1445	1.19
8	A'	1488	1422	3.20
9	A'	1432	1369	2.31
10	A'	1399	1337	2.28
11	A'	1317	1259	1.90
12	A'	1127	1077	2.35
13	A'	1060	1014	0.31
14	A'	964	921	1.51
15	A'	888	849	1.64
16	A'	531	508	0.71
17	A'	349	333	0.04
18	A'	166	158	6.08
19	A"	3127	2989	44.99
20	A"	3108	2970	0.13
21	A"	3090	2954	0.06
22	A"	1519	1452	7.77
23	A"	1343	1283	0.02
24	A"	1274	1218	0.03
25	A"	1141	1091	0.07
26	A"	883	844	0.17
27	A"	753	720	3.23
28	A"	384	367	0.39
29	A"	252	241	0.01
30	A"	101	96	4.39

Atom	x (Å)	y (Å)	z (Å)
N1	-2.603	0.374	0.000
C2	-1.452	0.497	0.000
C3	0.000	0.630	0.000
C4	0.718	-0.724	0.000
C5	2.231	-0.556	0.000
H6	0.290	1.210	0.876
H7	0.290	1.210	-0.876
H8	0.402	-1.292	0.873
H9	0.402	-1.292	-0.873
H10	2.730	-1.522	0.000
H11	2.565	-0.008	0.880
H12	2.565	-0.008	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1568	2.6151	3.4974	4.9220	3.1353	3.1353	3.5450	3.5450	5.6594	5.2559	5.2559
C2	1.1568		1.4584	2.4901	3.8304	2.0761	2.0761	2.7205	2.7205	4.6436	4.1434	4.1434
C3	2.6151	1.4584		1.5328	2.5261	1.0898	1.0898	2.1492	2.1492	3.4757	2.7857	2.7857
C4	3.4974	2.4901	1.5328		1.5224	2.1664	2.1664	1.0886	1.0886	2.1642	2.1679	2.1679
C5	4.9220	3.8304	2.5261	1.5224		2.7664	2.7664	2.1565	2.1565	1.0874	1.0891	1.0891
H6	3.1353	2.0761	1.0898	2.1664	2.7664		1.7517	2.5049	3.0553	3.7662	2.5809	3.1217
H7	3.1353	2.0761	1.0898	2.1664	2.7664	1.7517		3.0553	2.5049	3.7662	3.1217	2.5809
H8	3.5450	2.7205	2.1492	1.0886	2.1565	2.5049	3.0553		1.7469	2.4969	2.5156	3.0665
H9	3.5450	2.7205	2.1492	1.0886	2.1565	3.0553	2.5049	1.7469		2.4969	3.0665	2.5156
H10	5.6594	4.6436	3.4757	2.1642	1.0874	3.7662	3.7662	2.4969	2.4969		1.7587	1.7587
H11	5.2559	4.1434	2.7857	2.1679	1.0891	2.5809	3.1217	2.5156	3.0665	1.7587		1.7603
H12	5.2559	4.1434	2.7857	2.1679	1.0891	3.1217	2.5809	3.0665	2.5156	1.7587	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.167	C2	C3	C4	112.682
C2	C3	H6	108.251	C2	C3	H7	108.251
C3	C4	C5	111.552	C3	C4	H8	108.965
C3	C4	H9	108.965	C4	C3	H6	110.247
C4	C3	H7	110.247	C4	C5	H10	110.949
C4	C5	H11	111.145	C4	C5	H12	111.145
C5	C4	H8	110.257	C5	C4	H9	110.257
H6	C3	H7	106.967	H8	C4	H9	106.711
H10	C5	H11	107.808	H10	C5	H12	107.808
H11	C5	H12	107.832

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)