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	hartrees
Energy at 0K	-211.381594
Energy at 298.15K	-211.388886
HF Energy	-211.381594
Nuclear repulsion energy	154.538460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3004	25.15
2	A'	3077	2939	23.25
3	A'	3066	2928	0.16
4	A'	3056	2919	20.86
5	A'	2405	2297	13.55
6	A'	1515	1447	10.07
7	A'	1504	1436	2.05
8	A'	1478	1411	4.97
9	A'	1433	1368	3.79
10	A'	1403	1340	2.78
11	A'	1318	1259	0.76
12	A'	1128	1078	3.06
13	A'	1063	1015	0.19
14	A'	970	926	2.01
15	A'	895	855	2.04
16	A'	543	518	0.93
17	A'	357	341	0.07
18	A'	170	162	6.48
19	A"	3136	2995	45.90
20	A"	3118	2978	0.68
21	A"	3102	2963	0.13
22	A"	1506	1438	10.04
23	A"	1339	1279	0.05
24	A"	1272	1215	0.02
25	A"	1139	1088	0.14
26	A"	885	845	0.19
27	A"	751	717	3.42
28	A"	390	373	0.28
29	A"	230	220	0.01
30	A"	93	89	4.70

Atom	x (Å)	y (Å)	z (Å)
N1	-2.590	0.336	0.000
C2	-1.456	0.506	0.000
C3	0.000	0.641	0.000
C4	0.713	-0.716	0.000
C5	2.228	-0.549	0.000
H6	0.284	1.222	0.879
H7	0.284	1.222	-0.879
H8	0.397	-1.284	0.876
H9	0.397	-1.284	-0.876
H10	2.723	-1.521	0.000
H11	2.564	-0.002	0.884
H12	2.564	-0.002	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1473	2.6081	3.4672	4.8990	3.1339	3.1339	3.5097	3.5097	5.6284	5.2407	5.2407
C2	1.1473		1.4618	2.4896	3.8318	2.0768	2.0768	2.7214	2.7214	4.6443	4.1472	4.1472
C3	2.6081	1.4618		1.5334	2.5262	1.0915	1.0915	2.1525	2.1525	3.4771	2.7879	2.7879
C4	3.4672	2.4896	1.5334		1.5238	2.1712	2.1712	1.0911	1.0911	2.1648	2.1718	2.1718
C5	4.8990	3.8318	2.5262	1.5238		2.7730	2.7730	2.1587	2.1587	1.0905	1.0927	1.0927
H6	3.1339	2.0768	1.0915	2.1712	2.7730		1.7582	2.5093	3.0622	3.7744	2.5881	3.1318
H7	3.1339	2.0768	1.0915	2.1712	2.7730	1.7582		3.0622	2.5093	3.7744	3.1318	2.5881
H8	3.5097	2.7214	2.1525	1.0911	2.1587	2.5093	3.0622		1.7521	2.4965	2.5178	3.0721
H9	3.5097	2.7214	2.1525	1.0911	2.1587	3.0622	2.5093	1.7521		2.4965	3.0721	2.5178
H10	5.6284	4.6443	3.4771	2.1648	1.0905	3.7744	3.7744	2.4965	2.4965		1.7644	1.7644
H11	5.2407	4.1472	2.7879	2.1718	1.0927	2.5881	3.1318	2.5178	3.0721	1.7644		1.7687
H12	5.2407	4.1472	2.7879	2.1718	1.0927	3.1318	2.5881	3.0721	2.5178	1.7644	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	176.788	C2	C3	C4	112.424
C2	C3	H6	107.978	C2	C3	H7	107.978
C3	C4	C5	111.445	C3	C4	H8	109.039
C3	C4	H9	109.039	C4	C3	H6	110.489
C4	C3	H7	110.489	C4	C5	H10	110.703
C4	C5	H11	111.135	C4	C5	H12	111.135
C5	C4	H8	110.188	C5	C4	H9	110.188
H6	C3	H7	107.299	H8	C4	H9	106.819
H10	C5	H11	107.832	H10	C5	H12	107.832
H11	C5	H12	108.061

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: wB97X-D/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	-0.121
2	C	-0.010
3	C	-0.259
4	C	-0.225
5	C	-0.355
6	H	0.160
7	H	0.160
8	H	0.136
9	H	0.136
10	H	0.142
11	H	0.118
12	H	0.118

	x	y	z	Total
	4.250	0.053	0.000	4.251
CHELPG
AIM
ESP

	x	y	z
x	9.656	-0.227	0.000
y	-0.227	6.361	0.000
z	0.000	0.000	6.022

<r²>	158.625
(<r²>)^1/2	12.595

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)