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	hartrees
Energy at 0K	-210.049607
Energy at 298.15K	-210.057172
HF Energy	-210.049607
Nuclear repulsion energy	154.898571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	2938	48.02
2	A'	3199	2906	17.95
3	A'	3183	2892	11.63
4	A'	3160	2871	30.93
5	A'	2594	2357	16.97
6	A'	1627	1478	6.09
7	A'	1611	1464	1.25
8	A'	1597	1451	3.36
9	A'	1544	1403	1.63
10	A'	1518	1379	2.71
11	A'	1418	1289	3.19
12	A'	1204	1094	2.00
13	A'	1109	1008	0.08
14	A'	1003	911	4.62
15	A'	940	854	2.57
16	A'	582	529	1.28
17	A'	373	339	0.37
18	A'	184	167	7.73
19	A"	3247	2950	52.59
20	A"	3225	2930	27.80
21	A"	3204	2911	2.20
22	A"	1616	1468	7.63
23	A"	1437	1305	0.08
24	A"	1366	1241	0.01
25	A"	1230	1117	0.02
26	A"	943	857	0.07
27	A"	797	725	2.53
28	A"	436	396	1.11
29	A"	258	234	0.03
30	A"	106	97	4.90

Atom	x (Å)	y (Å)	z (Å)
N1	-2.587	0.381	0.000
C2	-1.464	0.498	0.000
C3	0.000	0.635	0.000
C4	0.714	-0.723	0.000
C5	2.232	-0.565	0.000
H6	0.279	1.214	0.874
H7	0.279	1.214	-0.874
H8	0.399	-1.289	0.871
H9	0.399	-1.289	-0.871
H10	2.718	-1.535	0.000
H11	2.572	-0.024	0.879
H12	2.572	-0.024	-0.879

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1295	2.5995	3.4806	4.9109	3.1100	3.1100	3.5300	3.5300	5.6402	5.2486	5.2486
C2	1.1295		1.4700	2.4967	3.8454	2.0767	2.0767	2.7240	2.7240	4.6495	4.1626	4.1626
C3	2.5995	1.4700		1.5345	2.5340	1.0848	1.0848	2.1492	2.1492	3.4778	2.7962	2.7962
C4	3.4806	2.4967	1.5345		1.5263	2.1694	2.1694	1.0855	1.0855	2.1621	2.1710	2.1710
C5	4.9109	3.8454	2.5340	1.5263		2.7826	2.7826	2.1550	2.1550	1.0848	1.0866	1.0866
H6	3.1100	2.0767	1.0848	2.1694	2.7826		1.7479	2.5056	3.0536	3.7774	2.6054	3.1400
H7	3.1100	2.0767	1.0848	2.1694	2.7826	1.7479		3.0536	2.5056	3.7774	3.1400	2.6054
H8	3.5300	2.7240	2.1492	1.0855	2.1550	2.5056	3.0536		1.7430	2.4897	2.5144	3.0636
H9	3.5300	2.7240	2.1492	1.0855	2.1550	3.0536	2.5056	1.7430		2.4897	3.0636	2.5144
H10	5.6402	4.6495	3.4778	2.1621	1.0848	3.7774	3.7774	2.4897	2.4897		1.7544	1.7544
H11	5.2486	4.1626	2.7962	2.1710	1.0866	2.6054	3.1400	2.5144	3.0636	1.7544		1.7574
H12	5.2486	4.1626	2.7962	2.1710	1.0866	3.1400	2.6054	3.0636	2.5144	1.7544	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.375	C2	C3	C4	112.382
C2	C3	H6	107.800	C2	C3	H7	107.800
C3	C4	C5	111.768	C3	C4	H8	109.022
C3	C4	H9	109.022	C4	C3	H6	110.662
C4	C3	H7	110.662	C4	C5	H10	110.656
C4	C5	H11	111.264	C4	C5	H12	111.264
C5	C4	H8	110.047	C5	C4	H9	110.047
H6	C3	H7	107.338	H8	C4	H9	106.798
H10	C5	H11	107.788	H10	C5	H12	107.788
H11	C5	H12	107.928

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/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	-0.339
2	C	0.094
3	C	-0.122
4	C	-0.202
5	C	-0.240
6	H	0.145
7	H	0.145
8	H	0.114
9	H	0.114
10	H	0.106
11	H	0.092
12	H	0.092

	x	y	z	Total
	4.318	0.073	0.000	4.319
CHELPG
AIM
ESP

	x	y	z
x	8.707	-0.215	0.000
y	-0.215	5.833	0.000
z	0.000	0.000	5.474

<r²>	158.732
(<r²>)^1/2	12.599

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)