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	hartrees
Energy at 0K	-210.339934
Energy at 298.15K	-210.347296
HF Energy	-209.901164
Nuclear repulsion energy	157.900895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	2998	29.55
2	A'	3193	2994	47.39
3	A'	3114	2920	14.79
4	A'	3104	2911	7.82
5	A'	2379	2231	4.64
6	A'	1601	1501	12.44
7	A'	1595	1496	8.40
8	A'	1526	1431	4.11
9	A'	1435	1345	5.28
10	A'	1269	1190	3.60
11	A'	1203	1128	8.25
12	A'	966	906	0.19
13	A'	788	739	1.76
14	A'	566	530	1.54
15	A'	372	349	0.25
16	A'	291	273	0.81
17	A'	219	205	1.96
18	A"	3194	2996	17.82
19	A"	3187	2989	0.39
20	A"	3109	2915	20.11
21	A"	1585	1486	2.43
22	A"	1583	1485	2.19
23	A"	1507	1413	5.68
24	A"	1412	1324	0.20
25	A"	1188	1114	3.01
26	A"	1027	963	0.00
27	A"	1000	937	2.24
28	A"	577	541	0.46
29	A"	235	220	0.03
30	A"	188	176	4.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.201	0.000
C2	0.027	-1.096	0.000
C3	-0.440	0.310	0.000
C4	0.027	1.041	1.282
C5	0.027	1.041	-1.282
H6	-1.537	0.280	0.000
H7	-0.366	2.061	1.286
H8	-0.328	0.528	2.180
H9	1.119	1.089	1.319
H10	-0.366	2.061	-1.286
H11	-0.328	0.528	-2.180
H12	1.119	1.089	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1689	2.6506	3.5068	3.5068	3.1519	4.5190	3.5692	3.6161	4.5190	3.5692	3.6161
C2	1.1689		1.4818	2.4914	2.4914	2.0832	3.4315	2.7410	2.7761	3.4315	2.7410	2.7761
C3	2.6506	1.4818		1.5474	1.5474	1.0972	2.1735	2.1933	2.1859	2.1735	2.1933	2.1859
C4	3.5068	2.4914	1.5474		2.5636	2.1604	1.0940	1.0931	1.0939	2.7908	3.5171	2.8214
C5	3.5068	2.4914	1.5474	2.5636		2.1604	2.7908	3.5171	2.8214	1.0940	1.0931	1.0939
H6	3.1519	2.0832	1.0972	2.1604	2.1604		2.4891	2.5048	3.0740	2.4891	2.5048	3.0740
H7	4.5190	3.4315	2.1735	1.0940	2.7908	2.4891		1.7755	1.7758	2.5712	3.7895	3.1522
H8	3.5692	2.7410	2.1933	1.0931	3.5171	2.5048	1.7755		1.7747	3.7895	4.3592	3.8275
H9	3.6161	2.7761	2.1859	1.0939	2.8214	3.0740	1.7758	1.7747		3.1522	3.8275	2.6382
H10	4.5190	3.4315	2.1735	2.7908	1.0940	2.4891	2.5712	3.7895	3.1522		1.7755	1.7758
H11	3.5692	2.7410	2.1933	3.5171	1.0931	2.5048	3.7895	4.3592	3.8275	1.7755		1.7747
H12	3.6161	2.7761	2.1859	2.8214	1.0939	3.0740	3.1522	3.8275	2.6382	1.7758	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.448	C2	C3	C4	110.648
C2	C3	C5	110.648	C2	C3	H6	106.802
C3	C4	H7	109.549	C3	C4	H8	111.166
C3	C4	H9	110.523	C3	C5	H10	109.549
C3	C5	H11	111.166	C3	C5	H12	110.523
C4	C3	C5	111.863	C4	C3	H6	108.346
C5	C3	H6	108.346	H7	C4	H8	108.546
H7	C4	H9	108.510	H8	C4	H9	108.481
H10	C5	H11	108.546	H10	C5	H12	108.510
H11	C5	H12	108.481

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: CISD/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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)