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	hartrees
Energy at 0K	-154.997203
Energy at 298.15K
HF Energy	-154.997203
Nuclear repulsion energy	107.738769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3369	3191	1.58	81.39	0.28	0.44
2	A'	3155	2989	8.11	72.99	0.70	0.82
3	A'	3119	2955	35.93	101.37	0.14	0.25
4	A'	3069	2907	9.99	138.91	0.02	0.03
5	A'	1880	1781	8.26	37.72	0.21	0.35
6	A'	1569	1486	3.80	12.91	0.48	0.65
7	A'	1549	1467	11.13	27.22	0.72	0.84
8	A'	1464	1387	3.10	17.36	0.59	0.74
9	A'	1207	1143	5.48	3.67	0.47	0.64
10	A'	1121	1062	10.32	1.44	0.33	0.49
11	A'	1092	1034	50.08	1.06	0.28	0.44
12	A'	993	941	0.24	8.93	0.55	0.71
13	A'	956	906	12.60	10.93	0.47	0.64
14	A'	669	634	0.28	15.03	0.60	0.75
15	A'	323	306	2.26	1.26	0.72	0.84
16	A"	3195	3026	33.49	70.29	0.75	0.86
17	A"	3123	2958	5.94	75.59	0.75	0.86
18	A"	1547	1465	10.73	21.37	0.75	0.86
19	A"	1146	1086	0.01	2.76	0.75	0.86
20	A"	1094	1036	4.67	5.56	0.75	0.86
21	A"	1020	966	3.57	13.99	0.75	0.86
22	A"	814	771	40.77	1.25	0.75	0.86
23	A"	316	299	15.77	1.65	0.75	0.86
24	A"	130	123	0.42	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.058	-1.347	0.000
C3	1.155	-0.413	0.000
C4	-0.831	1.404	0.000
H5	-0.327	-1.865	0.917
H6	-0.327	-1.865	-0.917
H7	2.225	-0.362	0.000
H8	-0.209	2.303	0.000
H9	-1.479	1.419	-0.884
H10	-1.479	1.419	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5292	1.2989	1.4785	2.2658	2.2658	2.2898	2.1315	2.1213	2.1213
C2	1.5292		1.5303	2.8576	1.0870	1.0870	2.4856	3.6526	3.2327	3.2327
C3	1.2989	1.5303		2.6919	2.2679	2.2679	1.0709	3.0389	3.3278	3.3278
C4	1.4785	2.8576	2.6919		3.4321	3.4321	3.5292	1.0930	1.0958	1.0958
H5	2.2658	1.0870	2.2679	3.4321		1.8339	3.1000	4.2686	3.9179	3.4798
H6	2.2658	1.0870	2.2679	3.4321	1.8339		3.1000	4.2686	3.4798	3.9179
H7	2.2898	2.4856	1.0709	3.5292	3.1000	3.1000		3.6083	4.2033	4.2033
H8	2.1315	3.6526	3.0389	1.0930	4.2686	4.2686	3.6083		1.7819	1.7819
H9	2.1213	3.2327	3.3278	1.0958	3.9179	3.4798	4.2033	1.7819		1.7673
H10	2.1213	3.2327	3.3278	1.0958	3.4798	3.9179	4.2033	1.7819	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.242	H1	C2	C6	119.036
C2	C3	C6	24.746	C2	C3	C10	73.071
C2	C6	C3	36.107	C2	C6	H4	50.011
C2	C6	H5	32.480	C3	C2	C6	119.147
C3	C6	H4	51.569	C3	C6	H5	66.152
C3	C10	H7	9.459	C3	C10	H8	64.988
C3	C10	H9	74.601	H4	C6	H5	74.504
C6	C3	C10	86.706	H7	C10	H8	58.519
H7	C10	H9	77.864	H8	C10	H9	60.271

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: M06-2X/3-21G*

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	C	-0.032
2	C	-0.357
3	C	-0.186
4	C	-0.683
5	H	0.194
6	H	0.194
7	H	0.197
8	H	0.220
9	H	0.227
10	H	0.227

	x	y	z	Total
	-0.173	0.832	0.000	0.850
CHELPG
AIM
ESP

	x	y	z
x	5.980	-0.420	0.000
y	-0.420	6.335	0.000
z	0.000	0.000	3.719

<r²>	80.768
(<r²>)^1/2	8.987

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)