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	hartrees
Energy at 0K	-211.364014
Energy at 298.15K	-211.371172
HF Energy	-211.364014
Nuclear repulsion energy	153.138116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	3010	28.14
2	A'	2970	2960	25.74
3	A'	2955	2945	19.32
4	A'	2952	2942	2.28
5	A'	2251	2243	12.37
6	A'	1474	1469	6.87
7	A'	1460	1455	1.23
8	A'	1435	1430	2.91
9	A'	1384	1379	1.18
10	A'	1339	1335	3.11
11	A'	1274	1269	2.61
12	A'	1078	1074	2.41
13	A'	997	994	0.88
14	A'	922	919	0.93
15	A'	850	847	1.55
16	A'	512	511	0.87
17	A'	339	338	0.01
18	A'	162	161	6.19
19	A"	3016	3006	49.72
20	A"	2993	2983	0.00
21	A"	2974	2964	0.62
22	A"	1467	1462	7.01
23	A"	1295	1290	0.03
24	A"	1229	1225	0.03
25	A"	1102	1098	0.04
26	A"	856	854	0.16
27	A"	728	725	3.25
28	A"	371	369	0.39
29	A"	240	239	0.01
30	A"	94	93	4.56

Atom	x (Å)	y (Å)	z (Å)
N1	-2.619	0.420	0.000
C2	-1.462	0.523	0.000
C3	0.000	0.633	0.000
C4	0.717	-0.743	0.000
C5	2.247	-0.593	0.000
H6	0.302	1.217	0.882
H7	0.302	1.217	-0.882
H8	0.393	-1.312	0.880
H9	0.393	-1.312	-0.880
H10	2.733	-1.576	0.000
H11	2.596	-0.048	0.887
H12	2.596	-0.048	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1620	2.6279	3.5333	4.9708	3.1536	3.1536	3.5843	3.5843	5.7123	5.3112	5.3112
C2	1.1620		1.4659	2.5202	3.8734	2.0901	2.0901	2.7538	2.7538	4.6908	4.1931	4.1931
C3	2.6279	1.4659		1.5518	2.5601	1.0995	1.0995	2.1712	2.1712	3.5143	2.8271	2.8271
C4	3.5333	2.5202	1.5518		1.5372	2.1885	2.1885	1.0973	1.0973	2.1812	2.1908	2.1908
C5	4.9708	3.8734	2.5601	1.5372		2.7995	2.7995	2.1751	2.1751	1.0963	1.0979	1.0979
H6	3.1536	2.0901	1.0995	2.1885	2.7995		1.7631	2.5309	3.0835	3.8061	2.6202	3.1612
H7	3.1536	2.0901	1.0995	2.1885	2.7995	1.7631		3.0835	2.5309	3.8061	3.1612	2.6202
H8	3.5843	2.7538	2.1712	1.0973	2.1751	2.5309	3.0835		1.7598	2.5142	2.5405	3.0945
H9	3.5843	2.7538	2.1712	1.0973	2.1751	3.0835	2.5309	1.7598		2.5142	3.0945	2.5405
H10	5.7123	4.6908	3.5143	2.1812	1.0963	3.8061	3.8061	2.5142	2.5142		1.7716	1.7716
H11	5.3112	4.1931	2.8271	2.1908	1.0979	2.6202	3.1612	2.5405	3.0945	1.7716		1.7741
H12	5.3112	4.1931	2.8271	2.1908	1.0979	3.1612	2.6202	3.0945	2.5405	1.7716	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.193	C2	C3	C4	113.234
C2	C3	H6	108.278	C2	C3	H7	108.278
C3	C4	C5	111.947	C3	C4	H8	108.881
C3	C4	H9	108.881	C4	C3	H6	110.101
C4	C3	H7	110.101	C4	C5	H10	110.722
C4	C5	H11	111.393	C4	C5	H12	111.393
C5	C4	H8	110.181	C5	C4	H9	110.181
H6	C3	H7	106.607	H8	C4	H9	106.613
H10	C5	H11	107.686	H10	C5	H12	107.686
H11	C5	H12	107.790

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/aug-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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Number	Element	Mulliken
1	N	-0.543
2	C	0.156
3	C	0.007
4	C	-0.032
5	C	-0.671
6	H	0.167
7	H	0.167
8	H	0.129
9	H	0.129
10	H	0.146
11	H	0.172
12	H	0.172

	x	y	z	Total
	4.258	-0.038	0.000	4.258
CHELPG
AIM
ESP

	x	y	z
x	11.123	-0.462	0.000
y	-0.462	7.499	0.000
z	0.000	0.000	6.919

<r²>	161.984
(<r²>)^1/2	12.727

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)