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	hartrees
Energy at 0K	-211.208899
Energy at 298.15K	-211.216207
HF Energy	-211.208899
Nuclear repulsion energy	154.687168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3010	23.09
2	A'	3071	2948	21.79
3	A'	3056	2934	0.48
4	A'	3049	2928	18.50
5	A'	2390	2294	14.81
6	A'	1507	1446	10.80
7	A'	1493	1433	1.85
8	A'	1467	1409	4.78
9	A'	1419	1363	4.26
10	A'	1390	1334	2.88
11	A'	1305	1253	0.66
12	A'	1123	1078	3.13
13	A'	1068	1025	0.28
14	A'	978	939	1.61
15	A'	891	856	2.33
16	A'	543	521	1.05
17	A'	351	337	0.03
18	A'	167	161	6.22
19	A"	3129	3004	41.91
20	A"	3108	2984	0.11
21	A"	3090	2967	0.12
22	A"	1499	1439	10.25
23	A"	1330	1277	0.03
24	A"	1262	1211	0.02
25	A"	1130	1085	0.19
26	A"	877	842	0.19
27	A"	746	717	4.08
28	A"	394	379	0.24
29	A"	249	240	0.01
30	A"	96	93	4.59

Atom	x (Å)	y (Å)	z (Å)
N1	-2.593	0.392	0.000
C2	-1.448	0.504	0.000
C3	0.000	0.626	0.000
C4	0.713	-0.729	0.000
C5	2.223	-0.566	0.000
H6	0.293	1.210	0.878
H7	0.293	1.210	-0.878
H8	0.393	-1.299	0.876
H9	0.393	-1.299	-0.876
H10	2.720	-1.538	0.000
H11	2.565	-0.019	0.883
H12	2.565	-0.019	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1504	2.6037	3.4912	4.9108	3.1262	3.1262	3.5422	3.5422	5.6531	5.2491	5.2491
C2	1.1504		1.4534	2.4884	3.8243	2.0744	2.0744	2.7222	2.7222	4.6418	4.1422	4.1422
C3	2.6037	1.4534		1.5309	2.5226	1.0947	1.0947	2.1511	2.1511	3.4758	2.7881	2.7881
C4	3.4912	2.4884	1.5309		1.5188	2.1693	2.1693	1.0931	1.0931	2.1640	2.1705	2.1705
C5	4.9108	3.8243	2.5226	1.5188		2.7657	2.7657	2.1571	2.1571	1.0915	1.0934	1.0934
H6	3.1262	2.0744	1.0947	2.1693	2.7657		1.7563	2.5109	3.0630	3.7697	2.5824	3.1259
H7	3.1262	2.0744	1.0947	2.1693	2.7657	1.7563		3.0630	2.5109	3.7697	3.1259	2.5824
H8	3.5422	2.7222	2.1511	1.0931	2.1571	2.5109	3.0630		1.7520	2.4977	2.5204	3.0736
H9	3.5422	2.7222	2.1511	1.0931	2.1571	3.0630	2.5109	1.7520		2.4977	3.0736	2.5204
H10	5.6531	4.6418	3.4758	2.1640	1.0915	3.7697	3.7697	2.4977	2.4977		1.7636	1.7636
H11	5.2491	4.1422	2.7881	2.1705	1.0934	2.5824	3.1259	2.5204	3.0736	1.7636		1.7662
H12	5.2491	4.1422	2.7881	2.1705	1.0934	3.1259	2.5824	3.0736	2.5204	1.7636	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.219	C2	C3	C4	112.959
C2	C3	H6	108.171	C2	C3	H7	108.171
C3	C4	C5	111.618	C3	C4	H8	108.985
C3	C4	H9	108.985	C4	C3	H6	110.314
C4	C3	H7	110.314	C4	C5	H10	110.939
C4	C5	H11	111.346	C4	C5	H12	111.346
C5	C4	H8	110.290	C5	C4	H9	110.290
H6	C3	H7	106.682	H8	C4	H9	106.526
H10	C5	H11	107.645	H10	C5	H12	107.645
H11	C5	H12	107.742

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HSEh1PBE/TZVP

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	N	-0.090
2	C	-0.023
3	C	-0.272
4	C	-0.234
5	C	-0.356
6	H	0.158
7	H	0.158
8	H	0.138
9	H	0.138
10	H	0.144
11	H	0.120
12	H	0.120

	x	y	z	Total
	4.249	0.020	0.000	4.249
CHELPG
AIM
ESP

	x	y	z
x	9.791	-0.282	0.000
y	-0.282	6.394	0.000
z	0.000	0.000	6.015

<r²>	158.390
(<r²>)^1/2	12.585

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)