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	hartrees
Energy at 0K	-211.364273
Energy at 298.15K	-211.371577
HF Energy	-211.364273
Nuclear repulsion energy	154.373709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3001	27.11
2	A'	3069	2935	25.64
3	A'	3058	2925	0.34
4	A'	3048	2916	22.47
5	A'	2399	2294	11.71
6	A'	1511	1446	9.17
7	A'	1500	1434	1.80
8	A'	1474	1410	4.58
9	A'	1428	1366	3.90
10	A'	1399	1338	2.67
11	A'	1313	1256	0.86
12	A'	1126	1077	3.45
13	A'	1064	1018	0.12
14	A'	972	930	2.21
15	A'	895	856	2.03
16	A'	544	520	0.86
17	A'	356	341	0.09
18	A'	170	163	6.27
19	A"	3128	2992	51.35
20	A"	3110	2974	0.28
21	A"	3093	2959	0.17
22	A"	1503	1438	10.14
23	A"	1336	1278	0.02
24	A"	1269	1213	0.02
25	A"	1135	1086	0.22
26	A"	882	843	0.21
27	A"	749	717	4.03
28	A"	396	379	0.31
29	A"	233	223	0.03
30	A"	97	93	4.33

Atom	x (Å)	y (Å)	z (Å)
N1	-2.592	0.335	0.000
C2	-1.456	0.509	0.000
C3	0.000	0.643	0.000
C4	0.713	-0.716	0.000
C5	2.230	-0.551	0.000
H6	0.286	1.225	0.880
H7	0.286	1.225	-0.880
H8	0.395	-1.285	0.877
H9	0.395	-1.285	-0.877
H10	2.725	-1.525	0.000
H11	2.568	-0.004	0.885
H12	2.568	-0.004	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1487	2.6101	3.4681	4.9027	3.1378	3.1378	3.5093	3.5093	5.6324	5.2457	5.2457
C2	1.1487		1.4626	2.4919	3.8361	2.0787	2.0787	2.7235	2.7235	4.6498	4.1522	4.1522
C3	2.6101	1.4626		1.5351	2.5299	1.0928	1.0928	2.1548	2.1548	3.4820	2.7921	2.7921
C4	3.4681	2.4919	1.5351		1.5258	2.1737	2.1737	1.0926	1.0926	2.1680	2.1747	2.1747
C5	4.9027	3.8361	2.5299	1.5258		2.7768	2.7768	2.1619	2.1619	1.0919	1.0942	1.0942
H6	3.1378	2.0787	1.0928	2.1737	2.7768		1.7598	2.5123	3.0657	3.7795	2.5920	3.1361
H7	3.1378	2.0787	1.0928	2.1737	2.7768	1.7598		3.0657	2.5123	3.7795	3.1361	2.5920
H8	3.5093	2.7235	2.1548	1.0926	2.1619	2.5123	3.0657		1.7540	2.5007	2.5217	3.0766
H9	3.5093	2.7235	2.1548	1.0926	2.1619	3.0657	2.5123	1.7540		2.5007	3.0766	2.5217
H10	5.6324	4.6498	3.4820	2.1680	1.0919	3.7795	3.7795	2.5007	2.5007		1.7665	1.7665
H11	5.2457	4.1522	2.7921	2.1747	1.0942	2.5920	3.1361	2.5217	3.0766	1.7665		1.7709
H12	5.2457	4.1522	2.7921	2.1747	1.0942	3.1361	2.5920	3.0766	2.5217	1.7665	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	176.506	C2	C3	C4	112.436
C2	C3	H6	107.995	C2	C3	H7	107.995
C3	C4	C5	111.484	C3	C4	H8	109.013
C3	C4	H9	109.013	C4	C3	H6	110.487
C4	C3	H7	110.487	C4	C5	H10	110.738
C4	C5	H11	111.137	C4	C5	H12	111.137
C5	C4	H8	110.215	C5	C4	H9	110.215
H6	C3	H7	107.252	H8	C4	H9	106.774
H10	C5	H11	107.819	H10	C5	H12	107.819
H11	C5	H12	108.047

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: wB97X-D/6-311G**

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	-0.243
2	C	0.047
3	C	-0.211
4	C	-0.262
5	C	-0.322
6	H	0.168
7	H	0.168
8	H	0.143
9	H	0.143
10	H	0.132
11	H	0.119
12	H	0.119

	x	y	z	Total
	4.154	0.062	0.000	4.155
CHELPG
AIM
ESP

	x	y	z
x	9.265	-0.247	0.000
y	-0.247	6.116	0.000
z	0.000	0.000	5.710

<r²>	158.749
(<r²>)^1/2	12.600

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)