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	hartrees
Energy at 0K	-210.150146
Energy at 298.15K	-210.157620
HF Energy	-210.150146
Nuclear repulsion energy	153.639347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3013	21.42
2	A'	3080	2960	15.30
3	A'	3059	2941	1.63
4	A'	3055	2936	16.04
5	A'	2352	2260	5.16
6	A'	1562	1502	9.64
7	A'	1547	1487	4.79
8	A'	1522	1463	7.15
9	A'	1462	1405	7.99
10	A'	1394	1340	3.14
11	A'	1345	1293	1.86
12	A'	1135	1091	9.19
13	A'	1043	1003	0.19
14	A'	969	931	1.69
15	A'	896	861	3.79
16	A'	578	556	1.90
17	A'	366	352	0.07
18	A'	186	178	4.09
19	A"	3140	3018	34.08
20	A"	3114	2993	1.33
21	A"	3095	2975	0.50
22	A"	1562	1502	12.43
23	A"	1367	1314	0.00
24	A"	1308	1258	0.00
25	A"	1170	1125	0.67
26	A"	911	876	0.52
27	A"	766	736	7.59
28	A"	463	445	0.07
29	A"	250	240	0.02
30	A"	104	100	3.44

Atom	x (Å)	y (Å)	z (Å)
N1	-2.610	0.394	0.000
C2	-1.450	0.507	0.000
C3	0.000	0.634	0.000
C4	0.711	-0.743	0.000
C5	2.238	-0.565	0.000
H6	0.308	1.207	0.886
H7	0.308	1.207	-0.886
H8	0.395	-1.307	0.885
H9	0.395	-1.307	-0.885
H10	2.740	-1.539	0.000
H11	2.565	-0.012	0.889
H12	2.565	-0.012	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1652	2.6210	3.5104	4.9417	3.1561	3.1561	3.5651	3.5651	5.6881	5.2664	5.2664
C2	1.1652		1.4558	2.4970	3.8408	2.0895	2.0895	2.7355	2.7355	4.6629	4.1452	4.1452
C3	2.6210	1.4558		1.5498	2.5387	1.0989	1.0989	2.1701	2.1701	3.4967	2.7905	2.7905
C4	3.5104	2.4970	1.5498		1.5371	2.1789	2.1789	1.0964	1.0964	2.1790	2.1822	2.1822
C5	4.9417	3.8408	2.5387	1.5371		2.7651	2.7651	2.1750	2.1750	1.0957	1.0971	1.0971
H6	3.1561	2.0895	1.0989	2.1789	2.7651		1.7717	2.5155	3.0765	3.7727	2.5645	3.1190
H7	3.1561	2.0895	1.0989	2.1789	2.7651	1.7717		3.0765	2.5155	3.7727	3.1190	2.5645
H8	3.5651	2.7355	2.1701	1.0964	2.1750	2.5155	3.0765		1.7705	2.5167	2.5272	3.0880
H9	3.5651	2.7355	2.1701	1.0964	2.1750	3.0765	2.5155	1.7705		2.5167	3.0880	2.5272
H10	5.6881	4.6629	3.4967	2.1790	1.0957	3.7727	3.7727	2.5167	2.5167		1.7757	1.7757
H11	5.2664	4.1452	2.7905	2.1822	1.0971	2.5645	3.1190	2.5272	3.0880	1.7757		1.7785
H12	5.2664	4.1452	2.7905	2.1822	1.0971	3.1190	2.5645	3.0880	2.5272	1.7757	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.412	C2	C3	C4	112.323
C2	C3	H6	108.951	C2	C3	H7	108.951
C3	C4	C5	110.658	C3	C4	H8	108.980
C3	C4	H9	108.980	C4	C3	H6	109.522
C4	C3	H7	109.522	C4	C5	H10	110.600
C4	C5	H11	110.767	C4	C5	H12	110.767
C5	C4	H8	110.239	C5	C4	H9	110.239
H6	C3	H7	107.446	H8	C4	H9	107.678
H10	C5	H11	108.154	H10	C5	H12	108.154
H11	C5	H12	108.302

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3PW91/3-21G

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	-0.499
2	C	0.362
3	C	-0.493
4	C	-0.423
5	C	-0.620
6	H	0.271
7	H	0.271
8	H	0.238
9	H	0.238
10	H	0.224
11	H	0.215
12	H	0.215

	x	y	z	Total
	3.902	0.034	0.000	3.902
CHELPG
AIM
ESP

	x	y	z
x	8.279	-0.249	0.000
y	-0.249	5.222	0.000
z	0.000	0.000	4.950

<r²>	159.412
(<r²>)^1/2	12.626

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)