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	hartrees
Energy at 0K	-211.109405
Energy at 298.15K	-211.116584
HF Energy	-211.109405
Nuclear repulsion energy	153.266332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3032	19.77
2	A'	2993	2962	21.05
3	A'	2976	2945	16.23
4	A'	2971	2940	3.08
5	A'	2277	2253	9.85
6	A'	1458	1443	5.19
7	A'	1442	1427	1.38
8	A'	1413	1398	2.75
9	A'	1365	1351	1.37
10	A'	1328	1315	3.40
11	A'	1252	1239	2.71
12	A'	1079	1068	3.05
13	A'	1035	1024	0.40
14	A'	950	940	0.89
15	A'	860	851	1.90
16	A'	523	518	0.83
17	A'	339	336	0.04
18	A'	161	159	5.47
19	A"	3056	3024	37.13
20	A"	3032	3001	0.68
21	A"	3007	2976	0.66
22	A"	1451	1436	7.09
23	A"	1281	1268	0.00
24	A"	1214	1201	0.01
25	A"	1085	1074	0.33
26	A"	844	836	0.16
27	A"	723	715	4.50
28	A"	390	386	0.33
29	A"	247	244	0.01
30	A"	98	97	4.01

Atom	x (Å)	y (Å)	z (Å)
N1	-2.619	0.396	0.000
C2	-1.456	0.510	0.000
C3	0.000	0.632	0.000
C4	0.719	-0.735	0.000
C5	2.241	-0.574	0.000
H6	0.303	1.221	0.884
H7	0.303	1.221	-0.884
H8	0.393	-1.309	0.883
H9	0.393	-1.309	-0.883
H10	2.740	-1.555	0.000
H11	2.587	-0.022	0.890
H12	2.587	-0.022	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1690	2.6298	3.5249	4.9564	3.1626	3.1626	3.5729	3.5729	5.7039	5.2981	5.2981
C2	1.1690		1.4609	2.5064	3.8529	2.0931	2.0931	2.7407	2.7407	4.6771	4.1736	4.1736
C3	2.6298	1.4609		1.5443	2.5450	1.1052	1.1052	2.1687	2.1687	3.5060	2.8127	2.8127
C4	3.5249	2.5064	1.5443		1.5306	2.1867	2.1867	1.1030	1.1030	2.1813	2.1883	2.1883
C5	4.9564	3.8529	2.5450	1.5306		2.7859	2.7859	2.1763	2.1763	1.1010	1.1030	1.1030
H6	3.1626	2.0931	1.1052	2.1867	2.7859		1.7689	2.5322	3.0882	3.7988	2.6002	3.1481
H7	3.1626	2.0931	1.1052	2.1867	2.7859	1.7689		3.0882	2.5322	3.7988	3.1481	2.6002
H8	3.5729	2.7407	2.1687	1.1030	2.1763	2.5322	3.0882		1.7665	2.5197	2.5434	3.1007
H9	3.5729	2.7407	2.1687	1.1030	2.1763	3.0882	2.5322	1.7665		2.5197	3.1007	2.5434
H10	5.7039	4.6771	3.5060	2.1813	1.1010	3.7988	3.7988	2.5197	2.5197		1.7797	1.7797
H11	5.2981	4.1736	2.8127	2.1883	1.1030	2.6002	3.1481	2.5434	3.1007	1.7797		1.7807
H12	5.2981	4.1736	2.8127	2.1883	1.1030	3.1481	2.6002	3.1007	2.5434	1.7797	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.164	C2	C3	C4	112.994
C2	C3	H6	108.510	C2	C3	H7	108.510
C3	C4	C5	111.717	C3	C4	H8	108.869
C3	C4	H9	108.869	C4	C3	H6	110.137
C4	C3	H7	110.137	C4	C5	H10	110.913
C4	C5	H11	111.353	C4	C5	H12	111.353
C5	C4	H8	110.406	C5	C4	H9	110.406
H6	C3	H7	106.312	H8	C4	H9	106.414
H10	C5	H11	107.702	H10	C5	H12	107.702
H11	C5	H12	107.642

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBE/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	-0.342
2	C	0.303
3	C	-0.349
4	C	-0.193
5	C	-0.419
6	H	0.162
7	H	0.162
8	H	0.136
9	H	0.136
10	H	0.138
11	H	0.134
12	H	0.134

	x	y	z	Total
	4.025	0.010	0.000	4.026
CHELPG
AIM
ESP

	x	y	z
x	9.565	-0.369	0.000
y	-0.369	6.127	0.000
z	0.000	0.000	5.719

<r²>	160.284
(<r²>)^1/2	12.660

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)