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	hartrees
Energy at 0K	-211.320427
Energy at 298.15K	-211.327617
HF Energy	-211.320427
Nuclear repulsion energy	153.878009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3013	31.65
2	A'	2999	2957	28.24
3	A'	2981	2940	3.35
4	A'	2978	2937	22.52
5	A'	2278	2246	10.85
6	A'	1482	1461	6.34
7	A'	1467	1447	1.09
8	A'	1440	1420	3.07
9	A'	1392	1372	1.48
10	A'	1351	1332	3.06
11	A'	1278	1260	2.16
12	A'	1090	1075	2.70
13	A'	1019	1005	0.68
14	A'	937	924	0.96
15	A'	863	850	1.73
16	A'	522	515	0.69
17	A'	344	339	0.01
18	A'	160	158	5.69
19	A"	3052	3010	57.10
20	A"	3030	2987	0.04
21	A"	3011	2969	1.02
22	A"	1475	1454	7.00
23	A"	1304	1285	0.02
24	A"	1236	1219	0.02
25	A"	1106	1091	0.08
26	A"	861	848	0.21
27	A"	733	723	3.61
28	A"	373	368	0.21
29	A"	245	241	0.01
30	A"	91	90	4.26

Atom	x (Å)	y (Å)	z (Å)
N1	-2.607	0.379	0.000
C2	-1.455	0.510	0.000
C3	0.000	0.636	0.000
C4	0.716	-0.729	0.000
C5	2.236	-0.569	0.000
H6	0.297	1.220	0.880
H7	0.297	1.220	-0.880
H8	0.393	-1.298	0.878
H9	0.393	-1.298	-0.878
H10	2.731	-1.545	0.000
H11	2.577	-0.021	0.885
H12	2.577	-0.021	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1597	2.6197	3.5032	4.9354	3.1487	3.1487	3.5479	3.5479	5.6741	5.2745	5.2745
C2	1.1597		1.4602	2.4996	3.8455	2.0850	2.0850	2.7304	2.7304	4.6626	4.1619	4.1619
C3	2.6197	1.4602		1.5419	2.5404	1.0970	1.0970	2.1605	2.1605	3.4949	2.8030	2.8030
C4	3.5032	2.4996	1.5419		1.5287	2.1792	2.1792	1.0951	1.0951	2.1735	2.1794	2.1794
C5	4.9354	3.8455	2.5404	1.5287		2.7813	2.7813	2.1681	2.1681	1.0941	1.0958	1.0958
H6	3.1487	2.0850	1.0970	2.1792	2.7813		1.7606	2.5197	3.0727	3.7870	2.5956	3.1393
H7	3.1487	2.0850	1.0970	2.1792	2.7813	1.7606		3.0727	2.5197	3.7870	3.1393	2.5956
H8	3.5479	2.7304	2.1605	1.0951	2.1681	2.5197	3.0727		1.7565	2.5092	2.5303	3.0843
H9	3.5479	2.7304	2.1605	1.0951	2.1681	3.0727	2.5197	1.7565		2.5092	3.0843	2.5303
H10	5.6741	4.6626	3.4949	2.1735	1.0941	3.7870	3.7870	2.5092	2.5092		1.7696	1.7696
H11	5.2745	4.1619	2.8030	2.1794	1.0958	2.5956	3.1393	2.5303	3.0843	1.7696		1.7709
H12	5.2745	4.1619	2.8030	2.1794	1.0958	3.1393	2.5956	3.0843	2.5303	1.7696	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	174.958	C2	C3	C4	112.599
C2	C3	H6	108.119	C2	C3	H7	108.119
C3	C4	C5	111.663	C3	C4	H8	108.919
C3	C4	H9	108.919	C4	C3	H6	110.397
C4	C3	H7	110.397	C4	C5	H10	110.812
C4	C5	H11	111.144	C4	C5	H12	111.144
C5	C4	H8	110.311	C5	C4	H9	110.311
H6	C3	H7	107.010	H8	C4	H9	106.570
H10	C5	H11	107.810	H10	C5	H12	107.810
H11	C5	H12	107.973

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B97D3/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	-0.057
2	C	-0.107
3	C	-0.108
4	C	-0.109
5	C	-0.264
6	H	0.103
7	H	0.103
8	H	0.090
9	H	0.090
10	H	0.095
11	H	0.082
12	H	0.082

	x	y	z	Total
	4.131	0.031	0.000	4.131
CHELPG
AIM
ESP

	x	y	z
x	10.300	-0.379	0.000
y	-0.379	6.782	0.000
z	0.000	0.000	6.259

<r²>	159.623
(<r²>)^1/2	12.634

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)