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	hartrees
Energy at 0K	-211.379967
Energy at 298.15K	-211.387285
HF Energy	-211.379967
Nuclear repulsion energy	154.517706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3001	25.80
2	A'	3074	2941	23.59
3	A'	3061	2929	0.59
4	A'	3053	2921	20.35
5	A'	2389	2285	12.93
6	A'	1510	1445	9.37
7	A'	1497	1432	1.63
8	A'	1471	1407	4.36
9	A'	1421	1359	3.89
10	A'	1391	1331	2.61
11	A'	1305	1248	0.87
12	A'	1123	1074	3.40
13	A'	1068	1022	0.19
14	A'	977	935	1.79
15	A'	892	853	2.22
16	A'	543	520	0.95
17	A'	350	335	0.07
18	A'	168	161	6.08
19	A"	3133	2997	47.58
20	A"	3113	2978	0.07
21	A"	3095	2961	0.17
22	A"	1504	1438	9.94
23	A"	1333	1275	0.01
24	A"	1263	1208	0.01
25	A"	1131	1082	0.24
26	A"	877	839	0.21
27	A"	747	714	4.54
28	A"	399	381	0.30
29	A"	249	238	0.03
30	A"	99	95	4.23

Atom	x (Å)	y (Å)	z (Å)
N1	-2.596	0.393	0.000
C2	-1.450	0.505	0.000
C3	0.000	0.629	0.000
C4	0.714	-0.728	0.000
C5	2.227	-0.570	0.000
H6	0.292	1.212	0.878
H7	0.292	1.212	-0.878
H8	0.393	-1.298	0.876
H9	0.393	-1.298	-0.876
H10	2.720	-1.544	0.000
H11	2.570	-0.025	0.883
H12	2.570	-0.025	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1512	2.6067	3.4942	4.9183	3.1277	3.1277	3.5438	3.5438	5.6578	5.2574	5.2574
C2	1.1512		1.4556	2.4908	3.8315	2.0751	2.0751	2.7232	2.7232	4.6467	4.1501	4.1501
C3	2.6067	1.4556		1.5332	2.5293	1.0942	1.0942	2.1523	2.1523	3.4812	2.7948	2.7948
C4	3.4942	2.4908	1.5332		1.5219	2.1715	2.1715	1.0928	1.0928	2.1660	2.1729	2.1729
C5	4.9183	3.8315	2.5293	1.5219		2.7737	2.7737	2.1590	2.1590	1.0914	1.0931	1.0931
H6	3.1277	2.0751	1.0942	2.1715	2.7737		1.7567	2.5119	3.0639	3.7767	2.5922	3.1341
H7	3.1277	2.0751	1.0942	2.1715	2.7737	1.7567		3.0639	2.5119	3.7767	3.1341	2.5922
H8	3.5438	2.7232	2.1523	1.0928	2.1590	2.5119	3.0639		1.7522	2.4988	2.5218	3.0748
H9	3.5438	2.7232	2.1523	1.0928	2.1590	3.0639	2.5119	1.7522		2.4988	3.0748	2.5218
H10	5.6578	4.6467	3.4812	2.1660	1.0914	3.7767	3.7767	2.4988	2.4988		1.7636	1.7636
H11	5.2574	4.1501	2.7948	2.1729	1.0931	2.5922	3.1341	2.5218	3.0748	1.7636		1.7663
H12	5.2574	4.1501	2.7948	2.1729	1.0931	3.1341	2.5922	3.0748	2.5218	1.7636	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.247	C2	C3	C4	112.874
C2	C3	H6	108.113	C2	C3	H7	108.113
C3	C4	C5	111.762	C3	C4	H8	108.939
C3	C4	H9	108.939	C4	C3	H6	110.362
C4	C3	H7	110.362	C4	C5	H10	110.881
C4	C5	H11	111.329	C4	C5	H12	111.329
C5	C4	H8	110.237	C5	C4	H9	110.237
H6	C3	H7	106.793	H8	C4	H9	106.575
H10	C5	H11	107.670	H10	C5	H12	107.670
H11	C5	H12	107.788

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: mPW1PW91/6-311G**

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	-0.282
2	C	0.083
3	C	-0.214
4	C	-0.278
5	C	-0.332
6	H	0.171
7	H	0.171
8	H	0.149
9	H	0.149
10	H	0.135
11	H	0.124
12	H	0.124

	x	y	z	Total
	4.147	0.030	0.000	4.148
CHELPG
AIM
ESP

	x	y	z
x	9.354	-0.297	0.000
y	-0.297	6.108	0.000
z	0.000	0.000	5.667

<r²>	158.541
(<r²>)^1/2	12.591

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)