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	hartrees
Energy at 0K	-210.761558
Energy at 298.15K	-210.768824
HF Energy	-209.993478
Nuclear repulsion energy	158.305080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3148	3148
2	A'	3143	3143
3	A'	3061	3061
4	A'	3054	3054
5	A'	2295	2295
6	A'	1551	1551
7	A'	1543	1543
8	A'	1466	1466
9	A'	1383	1383
10	A'	1223	1223
11	A'	1150	1150
12	A'	952	952
13	A'	781	781
14	A'	548	548
15	A'	360	360
16	A'	293	293
17	A'	219	219
18	A"	3146	3146
19	A"	3139	3139
20	A"	3059	3059
21	A"	1532	1532
22	A"	1531	1531
23	A"	1446	1446
24	A"	1367	1367
25	A"	1163	1163
26	A"	997	997
27	A"	958	958
28	A"	560	560
29	A"	238	238
30	A"	185	185

Atom	x (Å)	y (Å)	z (Å)
N1	0.413	-2.194	0.000
C2	0.026	-1.087	0.000
C3	-0.445	0.316	0.000
C4	0.026	1.033	1.274
C5	0.026	1.033	-1.274
H6	-1.545	0.278	0.000
H7	-0.362	2.060	1.283
H8	-0.328	0.518	2.175
H9	1.122	1.075	1.307
H10	-0.362	2.060	-1.283
H11	-0.328	0.518	-2.175
H12	1.122	1.075	-1.307

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1732	2.6521	3.4909	3.4909	3.1539	4.5101	3.5540	3.5906	4.5101	3.5540	3.5906
C2	1.1732		1.4790	2.4731	2.4731	2.0809	3.4200	2.7254	2.7533	3.4200	2.7254	2.7533
C3	2.6521	1.4790		1.5362	1.5362	1.1008	2.1670	2.1871	2.1771	2.1670	2.1871	2.1771
C4	3.4909	2.4731	1.5362		2.5479	2.1590	1.0976	1.0965	1.0973	2.7823	3.5048	2.8043
C5	3.4909	2.4731	1.5362	2.5479		2.1590	2.7823	3.5048	2.8043	1.0976	1.0965	1.0973
H6	3.1539	2.0809	1.1008	2.1590	2.1590		2.4942	2.5035	3.0751	2.4942	2.5035	3.0751
H7	4.5101	3.4200	2.1670	1.0976	2.7823	2.4942		1.7820	1.7812	2.5654	3.7859	3.1430
H8	3.5540	2.7254	2.1871	1.0965	3.5048	2.5035	1.7820		1.7793	3.7859	4.3493	3.8124
H9	3.5906	2.7533	2.1771	1.0973	2.8043	3.0751	1.7812	1.7793		3.1430	3.8124	2.6139
H10	4.5101	3.4200	2.1670	2.7823	1.0976	2.4942	2.5654	3.7859	3.1430		1.7820	1.7812
H11	3.5540	2.7254	2.1871	3.5048	1.0965	2.5035	3.7859	4.3493	3.8124	1.7820		1.7793
H12	3.5906	2.7533	2.1771	2.8043	1.0973	3.0751	3.1430	3.8124	2.6139	1.7812	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.257	C2	C3	C4	110.201
C2	C3	C5	110.201	C2	C3	H6	106.618
C3	C4	H7	109.600	C3	C4	H8	111.259
C3	C4	H9	110.413	C3	C5	H10	109.600
C3	C5	H11	111.259	C3	C5	H12	110.413
C4	C3	C5	112.055	C4	C3	H6	108.798
C5	C3	H6	108.798	H7	C4	H8	108.620
H7	C4	H9	108.490	H8	C4	H9	108.392
H10	C5	H11	108.620	H10	C5	H12	108.490
H11	C5	H12	108.392

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/6-31G*

States and conformations

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