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	hartrees
Energy at 0K	-210.071974
Energy at 298.15K	-210.079543
HF Energy	-210.071974
Nuclear repulsion energy	160.106614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2954	40.58
2	A'	3241	2949	55.01
3	A'	3189	2902	2.53
4	A'	3173	2888	19.29
5	A'	2580	2348	17.22
6	A'	1627	1481	8.71
7	A'	1618	1472	6.81
8	A'	1553	1413	2.65
9	A'	1473	1340	9.48
10	A'	1294	1177	3.10
11	A'	1223	1113	5.36
12	A'	982	894	0.29
13	A'	809	736	2.69
14	A'	599	545	1.63
15	A'	377	343	0.47
16	A'	310	282	1.79
17	A'	241	219	2.67
18	A"	3242	2950	21.28
19	A"	3233	2942	0.04
20	A"	3169	2884	21.66
21	A"	1607	1463	2.98
22	A"	1605	1461	0.36
23	A"	1531	1394	2.00
24	A"	1449	1319	0.26
25	A"	1218	1109	2.06
26	A"	1043	949	0.22
27	A"	1014	923	1.29
28	A"	630	574	0.11
29	A"	238	217	0.02
30	A"	209	191	6.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.392	-2.157	0.000
C2	0.029	-1.089	0.000
C3	-0.436	0.311	0.000
C4	0.029	1.023	1.273
C5	0.029	1.023	-1.273
H6	-1.519	0.267	0.000
H7	-0.357	2.034	1.286
H8	-0.322	0.511	2.159
H9	1.110	1.070	1.314
H10	-0.357	2.034	-1.286
H11	-0.322	0.511	-2.159
H12	1.110	1.070	-1.314

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1278	2.6033	3.4448	3.4448	3.0863	4.4478	3.5056	3.5577	4.4478	3.5056	3.5577
C2	1.1278		1.4755	2.4664	2.4664	2.0577	3.3999	2.7101	2.7492	3.3999	2.7101	2.7492
C3	2.6033	1.4755		1.5311	1.5311	1.0836	2.1514	2.1710	2.1665	2.1514	2.1710	2.1665
C4	3.4448	2.4664	1.5311		2.5463	2.1422	1.0827	1.0818	1.0827	2.7783	3.4877	2.8047
C5	3.4448	2.4664	1.5311	2.5463		2.1422	2.7783	3.4877	2.8047	1.0827	1.0818	1.0827
H6	3.0863	2.0577	1.0836	2.1422	2.1422		2.4750	2.4802	3.0469	2.4750	2.4802	3.0469
H7	4.4478	3.3999	2.1514	1.0827	2.7783	2.4750		1.7563	1.7565	2.5711	3.7663	3.1376
H8	3.5056	2.7101	2.1710	1.0818	3.4877	2.4802	1.7563		1.7542	3.7663	4.3176	3.7984
H9	3.5577	2.7492	2.1665	1.0827	2.8047	3.0469	1.7565	1.7542		3.1376	3.7984	2.6290
H10	4.4478	3.3999	2.1514	2.7783	1.0827	2.4750	2.5711	3.7663	3.1376		1.7563	1.7565
H11	3.5056	2.7101	2.1710	3.4877	1.0818	2.4802	3.7663	4.3176	3.7984	1.7563		1.7542
H12	3.5577	2.7492	2.1665	2.8047	1.0827	3.0469	3.1376	3.7984	2.6290	1.7565	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.610	C2	C3	C4	110.219
C2	C3	C5	110.219	C2	C3	H6	106.024
C3	C4	H7	109.596	C3	C4	H8	111.214
C3	C4	H9	110.797	C3	C5	H10	109.596
C3	C5	H11	111.214	C3	C5	H12	110.797
C4	C3	C5	112.511	C4	C3	H6	108.819
C5	C3	H6	108.819	H7	C4	H8	108.471
H7	C4	H9	108.411	H8	C4	H9	108.274
H10	C5	H11	108.471	H10	C5	H12	108.411
H11	C5	H12	108.274

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

using model chemistry: HF/cc-pVTZ

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	-0.098
2	C	-0.080
3	C	-0.071
4	C	-0.279
5	C	-0.279
6	H	0.145
7	H	0.105
8	H	0.118
9	H	0.108
10	H	0.105
11	H	0.118
12	H	0.108

	x	y	z	Total
	-1.223	4.114	0.000	4.292
CHELPG
AIM
ESP

	x	y	z
x	6.040	-0.500	0.000
y	-0.500	8.296	0.000
z	0.000	0.000	6.744

<r²>	128.056
(<r²>)^1/2	11.316

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

using model chemistry: HF/cc-pVTZ

States and conformations

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