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	hartrees
Energy at 0K	-211.293266
Energy at 298.15K	-211.300520
HF Energy	-211.293266
Nuclear repulsion energy	154.351766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3021	23.91
2	A'	3090	2960	20.53
3	A'	3076	2946	1.34
4	A'	3062	2933	21.54
5	A'	2380	2280	15.67
6	A'	1484	1421	7.71
7	A'	1469	1407	1.22
8	A'	1444	1383	4.00
9	A'	1399	1340	2.97
10	A'	1372	1314	2.28
11	A'	1279	1225	2.18
12	A'	1116	1069	2.43
13	A'	1076	1031	0.21
14	A'	979	938	1.61
15	A'	886	849	1.92
16	A'	534	511	0.79
17	A'	343	329	0.06
18	A'	164	157	6.61
19	A"	3150	3017	41.69
20	A"	3131	2999	1.17
21	A"	3115	2984	0.45
22	A"	1474	1412	8.15
23	A"	1314	1259	0.02
24	A"	1243	1190	0.02
25	A"	1113	1066	0.09
26	A"	862	826	0.15
27	A"	734	703	3.69
28	A"	384	368	0.49
29	A"	242	232	0.02
30	A"	95	91	4.66

Atom	x (Å)	y (Å)	z (Å)
N1	-2.604	0.376	0.000
C2	-1.452	0.496	0.000
C3	0.000	0.627	0.000
C4	0.720	-0.723	0.000
C5	2.229	-0.554	0.000
H6	0.288	1.214	0.881
H7	0.288	1.214	-0.881
H8	0.402	-1.296	0.878
H9	0.402	-1.296	-0.878
H10	2.729	-1.528	0.000
H11	2.569	-0.005	0.886
H12	2.569	-0.005	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1577	2.6158	3.5004	4.9214	3.1372	3.1372	3.5496	3.5496	5.6625	5.2613	5.2613
C2	1.1577		1.4581	2.4908	3.8281	2.0787	2.0787	2.7240	2.7240	4.6455	4.1475	4.1475
C3	2.6158	1.4581		1.5301	2.5227	1.0972	1.0972	2.1519	2.1519	3.4774	2.7895	2.7895
C4	3.5004	2.4908	1.5301		1.5187	2.1713	2.1713	1.0957	1.0957	2.1646	2.1724	2.1724
C5	4.9214	3.8281	2.5227	1.5187		2.7693	2.7693	2.1586	2.1586	1.0945	1.0965	1.0965
H6	3.1372	2.0787	1.0972	2.1713	2.7693		1.7622	2.5122	3.0671	3.7751	2.5854	3.1316
H7	3.1372	2.0787	1.0972	2.1713	2.7693	1.7622		3.0671	2.5122	3.7751	3.1316	2.5854
H8	3.5496	2.7240	2.1519	1.0957	2.1586	2.5122	3.0671		1.7569	2.4984	2.5221	3.0781
H9	3.5496	2.7240	2.1519	1.0957	2.1586	3.0671	2.5122	1.7569		2.4984	3.0781	2.5221
H10	5.6625	4.6455	3.4774	2.1646	1.0945	3.7751	3.7751	2.4984	2.4984		1.7695	1.7695
H11	5.2613	4.1475	2.7895	2.1724	1.0965	2.5854	3.1316	2.5221	3.0781	1.7695		1.7719
H12	5.2613	4.1475	2.7895	2.1724	1.0965	3.1316	2.5854	3.0781	2.5221	1.7695	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.192	C2	C3	C4	112.907
C2	C3	H6	108.042	C2	C3	H7	108.042
C3	C4	C5	111.674	C3	C4	H8	108.949
C3	C4	H9	108.949	C4	C3	H6	110.388
C4	C3	H7	110.388	C4	C5	H10	110.813
C4	C5	H11	111.314	C4	C5	H12	111.314
C5	C4	H8	110.264	C5	C4	H9	110.264
H6	C3	H7	106.848	H8	C4	H9	106.594
H10	C5	H11	107.718	H10	C5	H12	107.718
H11	C5	H12	107.797

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/aug-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	-0.259
2	C	-0.135
3	C	0.774
4	C	0.653
5	C	0.657
6	H	-0.233
7	H	-0.233
8	H	-0.348
9	H	-0.348
10	H	-0.181
11	H	-0.174
12	H	-0.174

	x	y	z	Total
	4.286	0.036	0.000	4.286
CHELPG
AIM
ESP

<r²>	158.907
(<r²>)^1/2	12.606

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)