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	hartrees
Energy at 0K	-211.137180
Energy at 298.15K	-211.144485
HF Energy	-211.137180
Nuclear repulsion energy	154.395778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3014	19.04
2	A'	3077	2945	19.58
3	A'	3062	2930	0.86
4	A'	3056	2925	17.00
5	A'	2390	2287	12.40
6	A'	1503	1439	6.42
7	A'	1488	1424	1.38
8	A'	1461	1398	3.18
9	A'	1413	1352	2.47
10	A'	1384	1325	2.61
11	A'	1296	1241	2.06
12	A'	1120	1072	3.19
13	A'	1073	1026	0.18
14	A'	980	938	1.43
15	A'	890	851	1.92
16	A'	544	521	0.90
17	A'	350	335	0.12
18	A'	166	159	6.23
19	A"	3142	3007	35.47
20	A"	3121	2986	0.05
21	A"	3101	2968	0.13
22	A"	1496	1432	7.99
23	A"	1325	1268	0.01
24	A"	1256	1202	0.02
25	A"	1124	1076	0.37
26	A"	871	833	0.12
27	A"	743	711	4.75
28	A"	405	387	0.66
29	A"	251	240	0.01
30	A"	100	96	4.35

Atom	x (Å)	y (Å)	z (Å)
N1	-2.599	0.385	0.000
C2	-1.451	0.501	0.000
C3	0.000	0.629	0.000
C4	0.715	-0.727	0.000
C5	2.228	-0.563	0.000
H6	0.295	1.214	0.879
H7	0.295	1.214	-0.879
H8	0.394	-1.299	0.877
H9	0.394	-1.299	-0.877
H10	2.726	-1.536	0.000
H11	2.568	-0.014	0.884
H12	2.568	-0.014	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1547	2.6109	3.4964	4.9194	3.1366	3.1366	3.5448	3.5448	5.6614	5.2582	5.2582
C2	1.1547		1.4562	2.4901	3.8292	2.0804	2.0804	2.7225	2.7225	4.6471	4.1473	4.1473
C3	2.6109	1.4562		1.5328	2.5264	1.0967	1.0967	2.1538	2.1538	3.4810	2.7914	2.7914
C4	3.4964	2.4901	1.5328		1.5212	2.1722	2.1722	1.0952	1.0952	2.1674	2.1736	2.1736
C5	4.9194	3.8292	2.5264	1.5212		2.7690	2.7690	2.1616	2.1616	1.0933	1.0953	1.0953
H6	3.1366	2.0804	1.0967	2.1722	2.7690		1.7579	2.5150	3.0674	3.7747	2.5841	3.1284
H7	3.1366	2.0804	1.0967	2.1722	2.7690	1.7579		3.0674	2.5150	3.7747	3.1284	2.5841
H8	3.5448	2.7225	2.1538	1.0952	2.1616	2.5150	3.0674		1.7544	2.5028	2.5255	3.0792
H9	3.5448	2.7225	2.1538	1.0952	2.1616	3.0674	2.5150	1.7544		2.5028	3.0792	2.5255
H10	5.6614	4.6471	3.4810	2.1674	1.0933	3.7747	3.7747	2.5028	2.5028		1.7675	1.7675
H11	5.2582	4.1473	2.7914	2.1736	1.0953	2.5841	3.1284	2.5255	3.0792	1.7675		1.7687
H12	5.2582	4.1473	2.7914	2.1736	1.0953	3.1284	2.5841	3.0792	2.5255	1.7675	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.232	C2	C3	C4	112.806
C2	C3	H6	108.335	C2	C3	H7	108.335
C3	C4	C5	111.630	C3	C4	H8	108.945
C3	C4	H9	108.945	C4	C3	H6	110.299
C4	C3	H7	110.299	C4	C5	H10	110.931
C4	C5	H11	111.306	C4	C5	H12	111.306
C5	C4	H8	110.359	C5	C4	H9	110.359
H6	C3	H7	106.541	H8	C4	H9	106.448
H10	C5	H11	107.722	H10	C5	H12	107.722
H11	C5	H12	107.682

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.323
2	C	0.277
3	C	-0.379
4	C	-0.234
5	C	-0.457
6	H	0.180
7	H	0.180
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.148
12	H	0.148

	x	y	z	Total
	4.100	0.041	0.000	4.100
CHELPG
AIM
ESP

	x	y	z
x	9.122	-0.307	0.000
y	-0.307	5.958	0.000
z	0.000	0.000	5.594

<r²>	158.281
(<r²>)^1/2	12.581

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)