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	hartrees
Energy at 0K	-211.269053
Energy at 298.15K	-211.276331
HF Energy	-211.269053
Nuclear repulsion energy	154.366506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3006	23.84
2	A'	3099	2942	22.09
3	A'	3083	2926	1.55
4	A'	3078	2922	20.10
5	A'	2405	2283	11.42
6	A'	1536	1458	6.51
7	A'	1522	1445	1.54
8	A'	1497	1421	3.37
9	A'	1444	1371	2.78
10	A'	1407	1335	2.75
11	A'	1316	1249	1.75
12	A'	1130	1073	3.94
13	A'	1077	1022	0.12
14	A'	984	934	1.80
15	A'	896	851	2.13
16	A'	538	511	1.00
17	A'	346	329	0.09
18	A'	165	157	6.15
19	A"	3160	3000	45.61
20	A"	3140	2981	0.04
21	A"	3121	2963	0.51
22	A"	1530	1452	9.22
23	A"	1342	1274	0.01
24	A"	1273	1208	0.07
25	A"	1140	1083	0.41
26	A"	882	838	0.12
27	A"	750	712	4.68
28	A"	397	377	0.48
29	A"	249	236	0.01
30	A"	100	95	4.24

Atom	x (Å)	y (Å)	z (Å)
N1	-2.604	0.379	0.000
C2	-1.453	0.498	0.000
C3	0.000	0.627	0.000
C4	0.719	-0.726	0.000
C5	2.229	-0.556	0.000
H6	0.294	1.212	0.878
H7	0.294	1.212	-0.878
H8	0.402	-1.298	0.876
H9	0.402	-1.298	-0.876
H10	2.731	-1.525	0.000
H11	2.567	-0.006	0.883
H12	2.567	-0.006	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1575	2.6157	3.5017	4.9227	3.1399	3.1399	3.5518	3.5518	5.6646	5.2603	5.2603
C2	1.1575		1.4583	2.4923	3.8294	2.0807	2.0807	2.7258	2.7258	4.6468	4.1464	4.1464
C3	2.6157	1.4583		1.5322	2.5234	1.0949	1.0949	2.1528	2.1528	3.4771	2.7879	2.7879
C4	3.5017	2.4923	1.5322		1.5201	2.1696	2.1696	1.0933	1.0933	2.1651	2.1716	2.1716
C5	4.9227	3.8294	2.5234	1.5201		2.7642	2.7642	2.1584	2.1584	1.0919	1.0937	1.0937
H6	3.1399	2.0807	1.0949	2.1696	2.7642		1.7557	2.5119	3.0639	3.7687	2.5795	3.1234
H7	3.1399	2.0807	1.0949	2.1696	2.7642	1.7557		3.0639	2.5119	3.7687	3.1234	2.5795
H8	3.5518	2.7258	2.1528	1.0933	2.1584	2.5119	3.0639		1.7529	2.4990	2.5214	3.0748
H9	3.5518	2.7258	2.1528	1.0933	2.1584	3.0639	2.5119	1.7529		2.4990	3.0748	2.5214
H10	5.6646	4.6468	3.4771	2.1651	1.0919	3.7687	3.7687	2.4990	2.4990		1.7647	1.7647
H11	5.2603	4.1464	2.7879	2.1716	1.0937	2.5795	3.1234	2.5214	3.0748	1.7647		1.7667
H12	5.2603	4.1464	2.7879	2.1716	1.0937	3.1234	2.5795	3.0748	2.5214	1.7647	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.222	C2	C3	C4	112.881
C2	C3	H6	108.327	C2	C3	H7	108.327
C3	C4	C5	111.524	C3	C4	H8	109.012
C3	C4	H9	109.012	C4	C3	H6	110.241
C4	C3	H7	110.241	C4	C5	H10	110.906
C4	C5	H11	111.317	C4	C5	H12	111.317
C5	C4	H8	110.289	C5	C4	H9	110.289
H6	C3	H7	106.600	H8	C4	H9	106.576
H10	C5	H11	107.695	H10	C5	H12	107.695
H11	C5	H12	107.738

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/6-31G*

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	-0.463
2	C	0.338
3	C	-0.379
4	C	-0.310
5	C	-0.495
6	H	0.213
7	H	0.213
8	H	0.185
9	H	0.185
10	H	0.179
11	H	0.168
12	H	0.168

	x	y	z	Total
	4.063	0.054	0.000	4.063
CHELPG
AIM
ESP

	x	y	z
x	8.815	-0.243	0.000
y	-0.243	5.604	0.000
z	0.000	0.000	5.299

<r²>	158.416
(<r²>)^1/2	12.586

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)