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	hartrees
Energy at 0K	-211.150275
Energy at 298.15K	-211.157586
HF Energy	-211.150275
Nuclear repulsion energy	154.006529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3031	19.48
2	A'	3073	2956	21.31
3	A'	3061	2944	1.38
4	A'	3054	2937	20.56
5	A'	2389	2298	12.96
6	A'	1481	1424	7.00
7	A'	1467	1411	1.01
8	A'	1441	1386	4.07
9	A'	1404	1351	2.66
10	A'	1380	1327	2.54
11	A'	1288	1239	2.68
12	A'	1120	1077	2.27
13	A'	1079	1038	0.14
14	A'	986	948	1.72
15	A'	891	857	2.20
16	A'	540	519	0.90
17	A'	350	337	0.05
18	A'	166	160	5.34
19	A"	3140	3021	38.41
20	A"	3120	3001	0.58
21	A"	3101	2982	0.02
22	A"	1471	1415	8.64
23	A"	1317	1267	0.01
24	A"	1246	1199	0.00
25	A"	1114	1072	0.25
26	A"	868	835	0.24
27	A"	748	720	4.71
28	A"	397	382	0.18
29	A"	255	245	0.03
30	A"	102	98	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	-2.608	0.382	0.000
C2	-1.453	0.500	0.000
C3	0.000	0.626	0.000
C4	0.720	-0.725	0.000
C5	2.231	-0.560	0.000
H6	0.292	1.219	0.884
H7	0.292	1.219	-0.884
H8	0.398	-1.302	0.882
H9	0.398	-1.302	-0.882
H10	2.735	-1.537	0.000
H11	2.575	-0.007	0.889
H12	2.575	-0.007	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1603	2.6191	3.5074	4.9297	3.1446	3.1446	3.5562	3.5562	5.6774	5.2730	5.2730
C2	1.1603		1.4588	2.4950	3.8338	2.0841	2.0841	2.7295	2.7295	4.6578	4.1565	4.1565
C3	2.6191	1.4588		1.5316	2.5270	1.1031	1.1031	2.1576	2.1576	3.4878	2.7971	2.7971
C4	3.5074	2.4950	1.5316		1.5198	2.1779	2.1779	1.1020	1.1020	2.1726	2.1786	2.1786
C5	4.9297	3.8338	2.5270	1.5198		2.7758	2.7758	2.1656	2.1656	1.0997	1.1020	1.1020
H6	3.1446	2.0841	1.1031	2.1779	2.7758		1.7673	2.5230	3.0794	3.7877	2.5916	3.1398
H7	3.1446	2.0841	1.1031	2.1779	2.7758	1.7673		3.0794	2.5230	3.7877	3.1398	2.5916
H8	3.5562	2.7295	2.1576	1.1020	2.1656	2.5230	3.0794		1.7636	2.5096	2.5334	3.0910
H9	3.5562	2.7295	2.1576	1.1020	2.1656	3.0794	2.5230	1.7636		2.5096	3.0910	2.5334
H10	5.6774	4.6578	3.4878	2.1726	1.0997	3.7877	3.7877	2.5096	2.5096		1.7768	1.7768
H11	5.2730	4.1565	2.7971	2.1786	1.1020	2.5916	3.1398	2.5334	3.0910	1.7768		1.7780
H12	5.2730	4.1565	2.7971	2.1786	1.1020	3.1398	2.5916	3.0910	2.5334	1.7768	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.173	C2	C3	C4	113.070
C2	C3	H6	108.078	C2	C3	H7	108.078
C3	C4	C5	111.814	C3	C4	H8	108.921
C3	C4	H9	108.921	C4	C3	H6	110.446
C4	C3	H7	110.446	C4	C5	H10	111.054
C4	C5	H11	111.402	C4	C5	H12	111.402
C5	C4	H8	110.360	C5	C4	H9	110.360
H6	C3	H7	106.463	H8	C4	H9	106.294
H10	C5	H11	107.615	H10	C5	H12	107.615
H11	C5	H12	107.561

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.137
2	C	-0.080
3	C	-0.031
4	C	-0.111
5	C	-0.079
6	H	0.086
7	H	0.086
8	H	0.059
9	H	0.059
10	H	0.052
11	H	0.048
12	H	0.048

	x	y	z	Total
	3.997	0.040	0.000	3.997
CHELPG
AIM
ESP

	x	y	z
x	9.181	-0.281	0.000
y	-0.281	6.004	0.000
z	0.000	0.000	5.587

<r²>	159.033
(<r²>)^1/2	12.611

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)