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	hartrees
Energy at 0K	-155.945296
Energy at 298.15K
HF Energy	-155.945296
Nuclear repulsion energy	108.536452

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'	3297	3154	0.29	113.18	0.31	0.47
2	A'	3137	3001	17.31	89.97	0.72	0.84
3	A'	3046	2915	17.33	275.41	0.00	0.01
4	A'	3044	2912	91.10	82.08	0.38	0.55
5	A'	1889	1807	13.64	60.34	0.20	0.34
6	A'	1525	1459	5.72	13.32	0.36	0.53
7	A'	1482	1418	10.79	16.11	0.64	0.78
8	A'	1403	1342	0.47	10.07	0.64	0.78
9	A'	1212	1160	2.23	6.69	0.48	0.65
10	A'	1095	1048	11.35	3.67	0.22	0.36
11	A'	1075	1028	30.68	0.12	0.58	0.74
12	A'	990	947	9.03	8.21	0.42	0.59
13	A'	948	907	15.16	5.54	0.57	0.72
14	A'	696	666	1.02	14.68	0.60	0.75
15	A'	326	312	2.08	1.44	0.74	0.85
16	A"	3109	2975	14.44	93.77	0.75	0.86
17	A"	3106	2972	60.22	104.92	0.75	0.86
18	A"	1478	1414	9.93	11.06	0.75	0.86
19	A"	1124	1076	0.92	1.83	0.75	0.86
20	A"	1054	1009	0.66	4.03	0.75	0.86
21	A"	991	948	3.04	5.33	0.75	0.86
22	A"	747	715	32.64	0.95	0.75	0.86
23	A"	303	290	13.57	0.94	0.75	0.86
24	A"	162	155	0.50	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.036	-1.325	0.000
C3	1.152	-0.404	0.000
C4	-0.845	1.382	0.000
H5	-0.308	-1.858	0.914
H6	-0.308	-1.858	-0.914
H7	2.227	-0.350	0.000
H8	-0.245	2.293	0.000
H9	-1.496	1.390	-0.879
H10	-1.496	1.390	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5038	1.2907	1.4701	2.2529	2.2529	2.2885	2.1288	2.1159	2.1159
C2	1.5038		1.5035	2.8247	1.0918	1.0918	2.4639	3.6241	3.2048	3.2048
C3	1.2907	1.5035		2.6785	2.2535	2.2535	1.0760	3.0371	3.3167	3.3167
C4	1.4701	2.8247	2.6785		3.4085	3.4085	3.5259	1.0912	1.0938	1.0938
H5	2.2529	1.0918	2.2535	3.4085		1.8271	3.0868	4.2508	3.8948	3.4582
H6	2.2529	1.0918	2.2535	3.4085	1.8271		3.0868	4.2508	3.4582	3.8948
H7	2.2885	2.4639	1.0760	3.5259	3.0868	3.0868		3.6187	4.2021	4.2021
H8	2.1288	3.6241	3.0371	1.0912	4.2508	4.2508	3.6187		1.7762	1.7762
H9	2.1159	3.2048	3.3167	1.0938	3.8948	3.4582	4.2021	1.7762		1.7570
H10	2.1159	3.2048	3.3167	1.0938	3.4582	3.8948	4.2021	1.7762	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.834	H1	C2	C6	119.602
C2	C3	C6	24.892	C2	C3	C10	72.553
C2	C6	C3	35.423	C2	C6	H4	49.530
C2	C6	H5	33.203	C3	C2	C6	119.685
C3	C6	H4	51.697	C3	C6	H5	66.084
C3	C10	H7	9.393	C3	C10	H8	65.259
C3	C10	H9	74.641	H4	C6	H5	74.453
C6	C3	C10	86.513	H7	C10	H8	58.868
H7	C10	H9	77.933	H8	C10	H9	60.357

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

using model chemistry: mPW1PW91/6-311G**

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	-0.029
2	C	-0.219
3	C	-0.173
4	C	-0.320
5	H	0.116
6	H	0.116
7	H	0.094
8	H	0.135
9	H	0.140
10	H	0.140

	x	y	z	Total
	-0.168	0.902	0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	6.943	-0.558	0.000
y	-0.558	7.323	0.000
z	0.000	0.000	4.634

<r²>	79.826
(<r²>)^1/2	8.935

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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