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	hartrees
Energy at 0K	-211.282310
Energy at 298.15K	-211.289472
HF Energy	-211.282310
Nuclear repulsion energy	152.214962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3032	28.18
2	A'	2965	2969	26.48
3	A'	2950	2955	23.77
4	A'	2947	2952	2.45
5	A'	2257	2260	7.32
6	A'	1443	1445	3.74
7	A'	1427	1429	0.75
8	A'	1402	1405	2.39
9	A'	1364	1367	0.25
10	A'	1330	1332	3.99
11	A'	1255	1257	5.60
12	A'	1073	1074	1.73
13	A'	1013	1015	0.52
14	A'	931	933	1.05
15	A'	853	854	1.72
16	A'	511	511	1.04
17	A'	339	339	0.01
18	A'	161	162	4.58
19	A"	3020	3025	54.96
20	A"	2997	3002	1.10
21	A"	2976	2981	0.90
22	A"	1433	1435	5.86
23	A"	1279	1281	0.02
24	A"	1212	1214	0.00
25	A"	1084	1086	0.09
26	A"	847	849	0.26
27	A"	733	734	3.34
28	A"	375	375	0.06
29	A"	249	250	0.02
30	A"	99	99	3.47

Atom	x (Å)	y (Å)	z (Å)
N1	-2.638	0.404	0.000
C2	-1.469	0.516	0.000
C3	0.000	0.635	0.000
C4	0.726	-0.740	0.000
C5	2.258	-0.582	0.000
H6	0.301	1.229	0.890
H7	0.301	1.229	-0.890
H8	0.399	-1.318	0.889
H9	0.399	-1.318	-0.889
H10	2.757	-1.571	0.000
H11	2.609	-0.027	0.896
H12	2.609	-0.027	-0.896

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1742	2.6479	3.5527	4.9937	3.1795	3.1795	3.6024	3.6024	5.7451	5.3400	5.3400
C2	1.1742		1.4737	2.5288	3.8851	2.1053	2.1053	2.7651	2.7651	4.7137	4.2103	4.2103
C3	2.6479	1.4737		1.5545	2.5647	1.1117	1.1117	2.1827	2.1827	3.5311	2.8368	2.8368
C4	3.5527	2.5288	1.5545		1.5401	2.2017	2.2017	1.1100	1.1100	2.1950	2.2035	2.2035
C5	4.9937	3.8851	2.5647	1.5401		2.8104	2.8104	2.1882	2.1882	1.1083	1.1103	1.1103
H6	3.1795	2.1053	1.1117	2.2017	2.8104		1.7808	2.5485	3.1084	3.8293	2.6275	3.1772
H7	3.1795	2.1053	1.1117	2.2017	2.8104	1.7808		3.1084	2.5485	3.8293	3.1772	2.6275
H8	3.6024	2.7651	2.1827	1.1100	2.1882	2.5485	3.1084		1.7786	2.5331	2.5591	3.1202
H9	3.6024	2.7651	2.1827	1.1100	2.1882	3.1084	2.5485	1.7786		2.5331	3.1202	2.5591
H10	5.7451	4.7137	3.5311	2.1950	1.1083	3.8293	3.8293	2.5331	2.5331		1.7907	1.7907
H11	5.3400	4.2103	2.8368	2.2035	1.1103	2.6275	3.1772	2.5591	3.1202	1.7907		1.7918
H12	5.3400	4.2103	2.8368	2.2035	1.1103	3.1772	2.6275	3.1202	2.5591	1.7907	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.103	C2	C3	C4	113.226
C2	C3	H6	108.226	C2	C3	H7	108.226
C3	C4	C5	111.943	C3	C4	H8	108.861
C3	C4	H9	108.861	C4	C3	H6	110.231
C4	C3	H7	110.231	C4	C5	H10	110.899
C4	C5	H11	111.450	C4	C5	H12	111.450
C5	C4	H8	110.266	C5	C4	H9	110.266
H6	C3	H7	106.444	H8	C4	H9	106.476
H10	C5	H11	107.635	H10	C5	H12	107.635
H11	C5	H12	107.583

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/cc-pVDZ

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	-0.082
2	C	-0.140
3	C	0.056
4	C	-0.011
5	C	0.019
6	H	0.044
7	H	0.044
8	H	0.016
9	H	0.016
10	H	0.012
11	H	0.012
12	H	0.012

	x	y	z	Total
	3.850	0.003	0.000	3.850
CHELPG
AIM
ESP

	x	y	z
x	9.625	-0.367	0.000
y	-0.367	6.219	0.000
z	0.000	0.000	5.763

<r²>	162.683
(<r²>)^1/2	12.755

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)