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	hartrees
Energy at 0K	-211.285339
Energy at 298.15K	-211.292629
HF Energy	-211.285339
Nuclear repulsion energy	154.651334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3023	20.68
2	A'	3086	2955	20.62
3	A'	3071	2941	0.82
4	A'	3064	2934	18.23
5	A'	2396	2295	12.20
6	A'	1507	1443	5.63
7	A'	1491	1428	1.27
8	A'	1465	1403	2.90
9	A'	1414	1354	1.82
10	A'	1384	1325	2.76
11	A'	1296	1241	2.75
12	A'	1119	1072	2.90
13	A'	1071	1026	0.19
14	A'	978	937	1.36
15	A'	888	851	1.72
16	A'	542	519	0.90
17	A'	345	330	0.13
18	A'	165	158	6.26
19	A"	3149	3016	38.67
20	A"	3129	2997	0.03
21	A"	3110	2978	0.24
22	A"	1499	1436	7.47
23	A"	1324	1268	0.01
24	A"	1255	1202	0.03
25	A"	1124	1076	0.33
26	A"	870	833	0.09
27	A"	741	710	4.27
28	A"	405	388	0.71
29	A"	248	238	0.01
30	A"	100	96	4.33

Atom	x (Å)	y (Å)	z (Å)
N1	-2.596	0.384	0.000
C2	-1.449	0.500	0.000
C3	0.000	0.627	0.000
C4	0.715	-0.726	0.000
C5	2.225	-0.561	0.000
H6	0.294	1.211	0.877
H7	0.294	1.211	-0.877
H8	0.395	-1.296	0.875
H9	0.395	-1.296	-0.875
H10	2.723	-1.531	0.000
H11	2.564	-0.013	0.882
H12	2.564	-0.013	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1526	2.6074	3.4919	4.9127	3.1313	3.1313	3.5403	3.5403	5.6531	5.2495	5.2495
C2	1.1526		1.4548	2.4873	3.8243	2.0769	2.0769	2.7190	2.7190	4.6402	4.1406	4.1406
C3	2.6074	1.4548		1.5308	2.5224	1.0936	1.0936	2.1498	2.1498	3.4746	2.7858	2.7858
C4	3.4919	2.4873	1.5308		1.5192	2.1679	2.1679	1.0921	1.0921	2.1634	2.1693	2.1693
C5	4.9127	3.8243	2.5224	1.5192		2.7637	2.7637	2.1575	2.1575	1.0904	1.0924	1.0924
H6	3.1313	2.0769	1.0936	2.1679	2.7637		1.7536	2.5094	3.0604	3.7668	2.5787	3.1215
H7	3.1313	2.0769	1.0936	2.1679	2.7637	1.7536		3.0604	2.5094	3.7668	3.1215	2.5787
H8	3.5403	2.7190	2.1498	1.0921	2.1575	2.5094	3.0604		1.7502	2.4980	2.5199	3.0721
H9	3.5403	2.7190	2.1498	1.0921	2.1575	3.0604	2.5094	1.7502		2.4980	3.0721	2.5199
H10	5.6531	4.6402	3.4746	2.1634	1.0904	3.7668	3.7668	2.4980	2.4980		1.7631	1.7631
H11	5.2495	4.1406	2.7858	2.1693	1.0924	2.5787	3.1215	2.5199	3.0721	1.7631		1.7643
H12	5.2495	4.1406	2.7858	2.1693	1.0924	3.1215	2.5787	3.0721	2.5199	1.7631	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.240	C2	C3	C4	112.809
C2	C3	H6	108.333	C2	C3	H7	108.333
C3	C4	C5	111.587	C3	C4	H8	108.946
C3	C4	H9	108.946	C4	C3	H6	110.278
C4	C3	H7	110.278	C4	C5	H10	110.924
C4	C5	H11	111.274	C4	C5	H12	111.274
C5	C4	H8	110.354	C5	C4	H9	110.354
H6	C3	H7	106.589	H8	C4	H9	106.507
H10	C5	H11	107.747	H10	C5	H12	107.747
H11	C5	H12	107.706

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/6-31G(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	-0.317
2	C	0.272
3	C	-0.353
4	C	-0.206
5	C	-0.415
6	H	0.166
7	H	0.166
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.134
12	H	0.134

	x	y	z	Total
	4.078	0.037	0.000	4.078
CHELPG
AIM
ESP

	x	y	z
x	9.101	-0.309	0.000
y	-0.309	5.941	0.000
z	0.000	0.000	5.578

<r²>	157.828
(<r²>)^1/2	12.563

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)