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	hartrees
Energy at 0K	-210.187553
Energy at 298.15K	-210.194670
HF Energy	-210.187553
Nuclear repulsion energy	159.313150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3054	6.34
2	A'	3076	3043	13.00
3	A'	2983	2951	11.98
4	A'	2963	2931	2.26
5	A'	2316	2290	10.07
6	A'	1412	1397	10.58
7	A'	1396	1381	14.70
8	A'	1329	1314	6.06
9	A'	1281	1267	5.91
10	A'	1147	1134	2.35
11	A'	1070	1058	4.99
12	A'	932	922	3.30
13	A'	786	777	0.59
14	A'	540	534	1.28
15	A'	338	335	0.10
16	A'	278	275	0.51
17	A'	212	210	1.52
18	A"	3088	3054	5.35
19	A"	3076	3042	0.01
20	A"	2983	2951	9.22
21	A"	1384	1369	4.48
22	A"	1380	1364	0.92
23	A"	1310	1295	10.89
24	A"	1251	1237	0.19
25	A"	1124	1112	1.54
26	A"	938	928	0.97
27	A"	886	877	3.63
28	A"	558	552	0.09
29	A"	225	222	0.02
30	A"	177	176	3.32

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.173	0.000
C2	0.024	-1.071	0.000
C3	-0.439	0.307	0.000
C4	0.024	1.021	1.259
C5	0.024	1.021	-1.259
H6	-1.553	0.262	0.000
H7	-0.371	2.058	1.270
H8	-0.320	0.504	2.176
H9	1.132	1.075	1.288
H10	-0.371	2.058	-1.270
H11	-0.320	0.504	-2.176
H12	1.132	1.075	-1.288

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1681	2.6216	3.4552	3.4552	3.1286	4.4857	3.5263	3.5670	4.4857	3.5263	3.5670
C2	1.1681		1.4536	2.4420	2.4420	2.0649	3.3995	2.7081	2.7368	3.3995	2.7081	2.7368
C3	2.6216	1.4536		1.5201	1.5201	1.1151	2.1640	2.1885	2.1719	2.1640	2.1885	2.1719
C4	3.4552	2.4420	1.5201		2.5187	2.1565	1.1090	1.1077	1.1096	2.7621	3.4915	2.7787
C5	3.4552	2.4420	1.5201	2.5187		2.1565	2.7621	3.4915	2.7787	1.1090	1.1077	1.1096
H6	3.1286	2.0649	1.1151	2.1565	2.1565		2.4971	2.5134	3.0872	2.4971	2.5134	3.0872
H7	4.4857	3.3995	2.1640	1.1090	2.7621	2.4971		1.7994	1.7961	2.5407	3.7811	3.1261
H8	3.5263	2.7081	2.1885	1.1077	3.4915	2.5134	1.7994		1.7948	3.7811	4.3528	3.7996
H9	3.5670	2.7368	2.1719	1.1096	2.7787	3.0872	1.7961	1.7948		3.1261	3.7996	2.5767
H10	4.4857	3.3995	2.1640	2.7621	1.1090	2.4971	2.5407	3.7811	3.1261		1.7994	1.7961
H11	3.5263	2.7081	2.1885	3.4915	1.1077	2.5134	3.7811	4.3528	3.7996	1.7994		1.7948
H12	3.5670	2.7368	2.1719	2.7787	1.1096	3.0872	3.1261	3.7996	2.5767	1.7961	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.202	C2	C3	C4	110.388
C2	C3	C5	110.388	C2	C3	H6	106.261
C3	C4	H7	109.799	C3	C4	H8	111.825
C3	C4	H9	110.387	C3	C5	H10	109.799
C3	C5	H11	111.825	C3	C5	H12	110.387
C4	C3	C5	111.882	C4	C3	H6	108.869
C5	C3	H6	108.869	H7	C4	H8	108.535
H7	C4	H9	108.105	H8	C4	H9	108.088
H10	C5	H11	108.535	H10	C5	H12	108.105
H11	C5	H12	108.088

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

using model chemistry: LSDA/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	-0.076
2	C	-0.078
3	C	-0.190
4	C	-0.116
5	C	-0.116
6	H	0.095
7	H	0.072
8	H	0.085
9	H	0.083
10	H	0.072
11	H	0.085
12	H	0.083

	x	y	z	Total
	-1.108	3.657	0.000	3.822
CHELPG
AIM
ESP

	x	y	z
x	6.014	-0.610	0.000
y	-0.610	8.559	0.000
z	0.000	0.000	6.754

<r²>	127.784
(<r²>)^1/2	11.304

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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